Chemical : (2,5-Dimethylphenyl){3-[(piperidin-1-yl)methyl]phenyl}methanone
Casrn : 898793-14-1 |
MolName : (2,5-Dimethylphenyl){3-[(piperidin-1-yl)methyl]phenyl}methanone |
MolecularFormula : C21H25NO |
Smiles : Cc1cc(C(c2cc(CN3CCCCC3)ccc2)=O)c(C)cc1 |
InChI : InChI=1S/C21H25NO/c1-16-9-10-17(2)20(13-16)21(23)19-8-6-7-18(14-19)15-22-11-4-3-5-12-22/h6-10,13-14H,3-5,11-12,15H2,1-2H3 |
InChIK : SNTYPZYFLZVZPH-UHFFFAOYSA-N |
CanonicalSyTyLFy : 4dd9ab18007bbf91 |
TotalMolweight : 307.436 |
Molweight : 307.436 |
MonoisotopicMass : 307.193614 |
CLogP : 4.2333 |
CLogS : -4.874 |
H Acceptors : 2 |
TotalSurfaceArea : 254.65 |
Relative PSA : 0.065148 |
PolarSurfaceArea : 20.31 |
Druglikeness : 1.42 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.56522 |
Molecula Flexibility : 0.53249 |
Molecular Complexity : 0.71194 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |