Chemical : (2-Methylcyclohexyl)(piperidin-1-yl)methanone
Casrn : 52736-61-5 |
MolName : (2-Methylcyclohexyl)(piperidin-1-yl)methanone |
MolecularFormula : C13H23NO |
Smiles : CC(CCCC1)C1C(N1CCCCC1)=O |
InChI : InChI=1S/C13H23NO/c1-11-7-3-4-8-12(11)13(15)14-9-5-2-6-10-14/h11-12H,2-10H2,1H3 |
InChIK : UIBGAJCOGIQRID-UHFFFAOYSA-N |
CanonicalSyTyLFy : f7302baf66cefe08 |
TotalMolweight : 209.332 |
Molweight : 209.332 |
MonoisotopicMass : 209.177964 |
CLogP : 2.6675 |
CLogS : -2.531 |
H Acceptors : 2 |
TotalSurfaceArea : 175.65 |
Relative PSA : 0.094449 |
PolarSurfaceArea : 20.31 |
Druglikeness : 0.92912 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.42007 |
Molecular Complexity : 0.58959 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 12 |
Symmetricatoms : 2 |
Amides : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |