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

• ChemBase ID: 484894
• Molecular Formular: C23H27N3O
• Molecular Mass: 361.47998
• Monoisotopic Mass: 361.2154125
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O/c1-25-17-21(20-11-5-6-12-22(20)25)23(27)24-19-10-7-14-26(16-19)15-13-18-8-3-2-4-9-18/h2-6,8-9,11-12,17,19H,7,10,13-16H2,1H3,(H,24,27)
• InChIKey: PHWJBODJIBIDQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.250042
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0100893
• LogD (pH = 7.4): 2.7649212
• Log P: 3.8673437
• Molar Refractivity: 110.6142 cm^3
• Polarizability: 43.400486 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.54
• LOG S: -5.44
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 5