2-(3-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}-1H-indol-1-yl)acetamide

• ChemBase ID: 641739
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: n1(cc(c2c1cccc2)CN1CC(C(=O)c2cc(OC)ccc2)CCC1)CC(=O)N
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1cn(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C24H27N3O3/c1-30-20-8-4-6-17(12-20)24(29)18-7-5-11-26(13-18)14-19-15-27(16-23(25)28)22-10-3-2-9-21(19)22/h2-4,6,8-10,12,15,18H,5,7,11,13-14,16H2,1H3,(H2,25,28)
• InChIKey: KZFSKBBILKNKIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}-1H-indol-1-yl)acetamide
• IUPAC Traditional name: 2-(3-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}indol-1-yl)acetamide
• Synonyms: 2-(3-{[3-(3-methoxybenzoyl)-1-piperidinyl]methyl}-1H-indol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.969139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28905365
• LogD (pH = 7.4): 1.4173805
• Log P: 2.7337072
• Molar Refractivity: 116.9989 cm^3
• Polarizability: 46.282173 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.46
• LOG S: -2.88
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 6