3,5-dimethyl-N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase ID: 792887
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCC1CN(c2ncccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)NCC1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C22H26N4O/c1-15-8-9-19-18(12-15)16(2)21(25-19)22(27)24-13-17-6-5-11-26(14-17)20-7-3-4-10-23-20/h3-4,7-10,12,17,25H,5-6,11,13-14H2,1-2H3,(H,24,27)
• InChIKey: DBZYNDPIZLCPGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC Traditional name: 3,5-dimethyl-N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• Synonyms: 3,5-dimethyl-N-{[1-(2-pyridinyl)-3-piperidinyl]methyl}-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.787381
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0072641
• LogD (pH = 7.4): 3.8459215
• Log P: 3.890037
• Molar Refractivity: 109.9049 cm^3
• Polarizability: 42.075493 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.19
• LOG S: -5.42
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4