N-({1-[(4-acetamidophenyl)methyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

• ChemBase ID: 383546
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(Cc2ccc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H28N4O2/c1-17(29)26-21-10-8-18(9-11-21)15-28-12-4-5-19(16-28)14-25-24(30)23-13-20-6-2-3-7-22(20)27-23/h2-3,6-11,13,19,27H,4-5,12,14-16H2,1H3,(H,25,30)(H,26,29)
• InChIKey: IUGBBXAIIMISTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(4-acetamidophenyl)methyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• IUPAC Traditional name: N-({1-[(4-acetamidophenyl)methyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• Synonyms: N-({1-[4-(acetylamino)benzyl]-3-piperidinyl}methyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.366307
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.48545253
• LogD (pH = 7.4): 1.2121848
• Log P: 2.5574725
• Molar Refractivity: 120.643 cm^3
• Polarizability: 46.547153 Å^3
• Polar Surface Area: 77.23 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: 2.93
• LOG S: -5.25
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 6