3-{[3-(4-chlorobenzoyl)piperidin-1-yl]methyl}-1H-indole

• ChemBase ID: 785019
• Molecular Formular: C21H21ClN2O
• Molecular Mass: 352.85724
• Monoisotopic Mass: 352.13424098
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H21ClN2O/c22-18-9-7-15(8-10-18)21(25)16-4-3-11-24(13-16)14-17-12-23-20-6-2-1-5-19(17)20/h1-2,5-10,12,16,23H,3-4,11,13-14H2
• InChIKey: ODSUTFDTVRYVDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(4-chlorobenzoyl)piperidin-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 3-{[3-(4-chlorobenzoyl)piperidin-1-yl]methyl}-1H-indole
• Synonyms: (4-chlorophenyl)[1-(1H-indol-3-ylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.848507
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5747696
• LogD (pH = 7.4): 3.2798696
• Log P: 4.6007066
• Molar Refractivity: 102.537 cm^3
• Polarizability: 40.75857 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.91
• LOG S: -4.63
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 4