N-[(2-chlorophenyl)methyl]-3-[1-(1H-indole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 774460
• Molecular Formular: C24H26ClN3O2
• Molecular Mass: 423.93514
• Monoisotopic Mass: 423.17135477
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C24H26ClN3O2/c25-21-6-2-1-5-20(21)15-27-23(29)10-7-17-4-3-13-28(16-17)24(30)19-8-9-22-18(14-19)11-12-26-22/h1-2,5-6,8-9,11-12,14,17,26H,3-4,7,10,13,15-16H2,(H,27,29)
• InChIKey: UFMGXJIEPGYZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-[1-(1H-indole-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-[1-(1H-indole-5-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-chlorobenzyl)-3-[1-(1H-indol-5-ylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.80411
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8994858
• LogD (pH = 7.4): 3.899486
• Log P: 3.899486
• Molar Refractivity: 119.6336 cm^3
• Polarizability: 46.873306 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.58
• LOG S: -6.13
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6