N-cycloheptyl-1-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 613155
• Molecular Formular: C25H31N3O2
• Molecular Mass: 405.53254
• Monoisotopic Mass: 405.24162725
• SMILES: c1(c(n(c(cc1=O)C)CCc1c[nH]c2c1cccc2)C)C(=O)NC1CCCCCC1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1C)CCc1c[nH]c2c1cccc2)C)NC1CCCCCC1
• InChI: InChI=1S/C25H31N3O2/c1-17-15-23(29)24(25(30)27-20-9-5-3-4-6-10-20)18(2)28(17)14-13-19-16-26-22-12-8-7-11-21(19)22/h7-8,11-12,15-16,20,26H,3-6,9-10,13-14H2,1-2H3,(H,27,30)
• InChIKey: DCRLJNHTORKMJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-1-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-cycloheptyl-1-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-4-oxopyridine-3-carboxamide
• Synonyms: N-cycloheptyl-1-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.461385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4206567
• LogD (pH = 7.4): 4.420657
• Log P: 4.420657
• Molar Refractivity: 123.4118 cm^3
• Polarizability: 47.25875 Å^3
• Polar Surface Area: 65.2 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: 3.71
• LOG S: -6.93
• Polar Surface Area: 66.89 Å^2
• Rotatable Bonds: 5