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

• ChemBase ID: 450439
• Molecular Formular: C23H27N3O
• Molecular Mass: 361.47998
• Monoisotopic Mass: 361.2154125
• SMILES: c1(C(=O)N(C2CN(CCc3ccccc3)CCC2)C)c[nH]c2c1cccc2
• Canonical SMILES: CN(C(=O)c1c[nH]c2c1cccc2)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O/c1-25(23(27)21-16-24-22-12-6-5-11-20(21)22)19-10-7-14-26(17-19)15-13-18-8-3-2-4-9-18/h2-6,8-9,11-12,16,19,24H,7,10,13-15,17H2,1H3
• InChIKey: TUQGLMPAUSBKDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.367827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8631568
• LogD (pH = 7.4): 2.5770316
• Log P: 3.8673437
• Molar Refractivity: 110.6142 cm^3
• Polarizability: 43.48458 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.18
• LOG S: -4.97
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 5