4-Phenyl-1-{3-[1,2,5-trimethyl-4-(propanoyloxy)piperidin-4-yl]prop-2-yn-1-yl}piperidin-4-yl propanoate--hydrogen chloride (1/2)

CAS Number: 94787-00-5

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CCC(OC1(CCN(CC#CC2(C(C)CN(C)C(C)C2)OC(CC)=O)CC1)c1ccccc1)=O.Cl.Cl

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

HCl.HCl.C28H40N2O4

Molecular Weight

468.636

Drug-likeness

7.3057

CAS

94787-00-5

InChI key

GCPGIUGMJNTZJF-UHFFFAOYSA-N

SMILES

CCC(OC1(CCN(CC#CC2(C(C)CN(C)C(C)C2)OC(CC)=O)CC1)c1ccccc1)=O.Cl.Cl

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	94787-00-5
Molecule Name	4-Phenyl-1-{3-[1,2,5-trimethyl-4-(propanoyloxy)piperidin-4-yl]prop-2-yn-1-yl}piperidin-4-yl propanoate--hydrogen chloride (1/2)
Molecular Formula	HCl.HCl.C28H40N2O4
SMILES	CCC(OC1(CCN(CC#CC2(C(C)CN(C)C(C)C2)OC(CC)=O)CC1)c1ccccc1)=O.Cl.Cl
InChI	InChI=1S/C28H40N2O4.2ClH/c1-6-25(31)33-27(24-12-9-8-10-13-24)15-18-30(19-16-27)17-11-14-28(34-26(32)7-2)20-23(4)29(5)21-22(28)3;;/h8-10,12-13,22-23H,6-7,15-21H2,1-5H3;2*1H
InChI Key	GCPGIUGMJNTZJF-UHFFFAOYSA-N
CanonicalSyTyLFy	5295ff83859b9b8c
TotalMolweight	541.557
Molecular Weight	468.636
MonoisotopicMass	468.298808
CLogP	4.6148
CLogS	-5.367
H Acceptors	6
TotalSurfaceArea	383.12
Relative PSA	0.13881
PolarSurfaceArea	59.08
Drug-likeness	7.3057
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.47059
Molecula Flexibility	0.47957
Molecular Complexity	0.83562
Fragments	3
Non HAtoms	34
NonCHAtoms	6
Electronegative Atoms	6
StereoCenters	3
Rotatable Bond	9
Rings Closures	3
Small Rings	3
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	22
Symmetricatoms	4
Amines	2
AlkylAmines	2
BasicNitrogens	2
StereoCon	unknown chirality

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-99-2	none	none	low	C12H27Al	198.328	-22.009	ChemrytIQ
100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793	ChemrytIQ
1000018-13-2	none	none	none	C11H14NO2Br	272.141	-5.4951	ChemrytIQ
100018-96-0	high	high	none	C20H39O2I	438.428	-31.232	ChemrytIQ
1000-83-5	low	high	high	C2H6N2OS	106.149	-2.264	ChemrytIQ
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035	ChemrytIQ
100-44-7	high	high	none	C7H7Cl	126.586	-2.365	ChemrytIQ
100005-79-6	none	none	none	C12H9NS	199.276	-2.6106	ChemrytIQ
1000018-44-9	none	none	none	C13H16N2O5	280.279	-2.3885	ChemrytIQ
100-38-9	none	none	high	C6H15NS	133.258	0.17671	ChemrytIQ
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856	ChemrytIQ
100-74-3	high	none	high	C6H13NO	115.175	3.7593	ChemrytIQ
1000-40-4	high	none	low	C10H24S2Sn	327.143	-7.0269	ChemrytIQ
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779	ChemrytIQ
10003-73-3	none	none	none	HCl.C7H10N2	122.17	-2.0712	ChemrytIQ
1000335-27-2	none	none	none	C10H15N4OCl	242.709	0.81574	ChemrytIQ
100-06-1	none	none	none	C9H10O2	150.176	-1.6836	ChemrytIQ
1000018-48-3	none	none	none	C12H15NO4S	269.32	1.5148	ChemrytIQ
100-54-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
1000017-97-9	none	none	none	C10H11N3O2	205.216	-1.3937	ChemrytIQ
1000018-21-2	none	none	none	C17H25N3O6S	399.467	-41.344	ChemrytIQ
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611	ChemrytIQ
100011-00-5	none	none	none	C15H24O2	236.354	-18.044	ChemrytIQ
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673	ChemrytIQ
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815	ChemrytIQ
1000166-63-1	none	high	none	C20H23N8O2Br	487.361	-0.90793	ChemrytIQ
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714	ChemrytIQ
1000000-13-4	high	high	high	C21H28O12	472.441	-0.17986	ChemrytIQ
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761	ChemrytIQ
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861	ChemrytIQ
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285	ChemrytIQ
100021-46-3	none	none	none	C9H11NO2	165.191	-3.1955	ChemrytIQ
100-62-9	low	none	none	C7H7N	105.14	-1.1924	ChemrytIQ
100-50-5	none	none	high	C7H10O	110.155	-9.6048	ChemrytIQ
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575	ChemrytIQ
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013	ChemrytIQ
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746	ChemrytIQ
100021-81-6	none	none	none	H3O4P.C20H42N2O	326.566	-22.282	ChemrytIQ
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542	ChemrytIQ
100-93-6	high	high	high	C19H18N2O2S	338.43	-12.848	ChemrytIQ
1000269-65-7	none	none	none	C12H19N3	205.304	0.25629	ChemrytIQ
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208	ChemrytIQ
1000-86-8	none	none	none	C7H12	96.1723	-10.397	ChemrytIQ
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925	ChemrytIQ
100016-73-7	high	high	high	C6H5OCl.C10H16O.CH2O	152.236	-3.7075	ChemrytIQ
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1000-22-2	low	high	low	C6H14O2FPS	200.213	-11.052	ChemrytIQ
10001-46-4	none	none	none	C9H11N3O3	209.204	1.9565	ChemrytIQ
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1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333	ChemrytIQ
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100-46-9	none	none	none	C7H9N	107.155	-2.0712	ChemrytIQ
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