5-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-indole-2-carboxamide

• ChemBase ID: 850562
• Molecular Formular: C23H27N3O
• Molecular Mass: 361.47998
• Monoisotopic Mass: 361.2154125
• SMILES: c1([nH]c2c(c1)cc(cc2)C)C(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)cc([nH]2)C(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O/c1-17-9-10-21-19(14-17)15-22(25-21)23(27)24-20-8-5-12-26(16-20)13-11-18-6-3-2-4-7-18/h2-4,6-7,9-10,14-15,20,25H,5,8,11-13,16H2,1H3,(H,24,27)
• InChIKey: GSHTVFWQWVHPSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-indole-2-carboxamide
• Synonyms: 5-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624346
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3489399
• LogD (pH = 7.4): 3.120022
• Log P: 4.0770903
• Molar Refractivity: 110.6362 cm^3
• Polarizability: 43.40289 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.89
• LOG S: -5.47
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5