4-(4-{[(3-chlorophenyl)methyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase ID: 382111
• Molecular Formular: C25H31ClN4O2
• Molecular Mass: 454.99224
• Monoisotopic Mass: 454.21355393
• SMILES: C(=O)(N[C@@H]1C(=O)NCCCC1)c1ccc(N2CCC(NCc3cc(Cl)ccc3)CC2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)Cl
• InChI: InChI=1S/C25H31ClN4O2/c26-20-5-3-4-18(16-20)17-28-21-11-14-30(15-12-21)22-9-7-19(8-10-22)24(31)29-23-6-1-2-13-27-25(23)32/h3-5,7-10,16,21,23,28H,1-2,6,11-15,17H2,(H,27,32)(H,29,31)/t23-/m0/s1
• InChIKey: WNPBFJIZYSWLBP-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[(3-chlorophenyl)methyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC Traditional name: 4-(4-{[(3-chlorophenyl)methyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• Synonyms: 4-{4-[(3-chlorobenzyl)amino]-1-piperidinyl}-N-[(3S)-2-oxo-3-azepanyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.877501
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.09797215
• LogD (pH = 7.4): 0.94339216
• Log P: 3.0849211
• Molar Refractivity: 128.7263 cm^3
• Polarizability: 49.131058 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.54
• LOG S: -5.34
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 6