N-[3-(1H-indol-2-yl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 611550
• Molecular Formular: C27H28N4O
• Molecular Mass: 424.53742
• Monoisotopic Mass: 424.22631154
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(Cc3nc(ccc3)C)CCC2)ccc1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C27H28N4O/c1-19-7-4-12-24(28-19)18-31-14-6-10-22(17-31)27(32)29-23-11-5-9-20(15-23)26-16-21-8-2-3-13-25(21)30-26/h2-5,7-9,11-13,15-16,22,30H,6,10,14,17-18H2,1H3,(H,29,32)
• InChIKey: UCMNBRHOHXNBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-2-yl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(1H-indol-2-yl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-3-carboxamide
• Synonyms: N-[3-(1H-indol-2-yl)phenyl]-1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 4.9
• LOG S: -6.47
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 1.9835616
• LogD (pH = 7.4): 3.708803
• Log P: 4.2391205
• Molar Refractivity: 129.1185 cm^3
• Polarizability: 51.9454 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.761554
• H Acceptors: 3
• H Donor: 2