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

• ChemBase ID: 540467
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: n1(cc(c2c1cccc2)CN1CC(C(=O)c2c(OC)cccc2)CCC1)CC(=O)N
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)Cc1cn(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C24H27N3O3/c1-30-22-11-5-3-9-20(22)24(29)17-7-6-12-26(13-17)14-18-15-27(16-23(25)28)21-10-4-2-8-19(18)21/h2-5,8-11,15,17H,6-7,12-14,16H2,1H3,(H2,25,28)
• InChIKey: FWVJNODULSMMHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.804223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16250685
• LogD (pH = 7.4): 1.5841547
• Log P: 2.7337072
• Molar Refractivity: 116.9989 cm^3
• Polarizability: 46.284157 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: -2.98
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 6