1-[1-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 546744
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1CCC(n2c(=O)[nH]c3c2cccc3)CC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H26N4O3/c1-4-18-14(2)13-16(20(27)24(18)3)21(28)25-11-9-15(10-12-25)26-19-8-6-5-7-17(19)23-22(26)29/h5-8,13,15H,4,9-12H2,1-3H3,(H,23,29)
• InChIKey: CTPGTWBGQAVJRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-[1-(6-ethyl-1,5-dimethyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{1-[(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.898571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4631915
• LogD (pH = 7.4): 1.463191
• Log P: 1.4631923
• Molar Refractivity: 113.8307 cm^3
• Polarizability: 41.872402 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -3.54
• Polar Surface Area: 80.1 Å^2
• Rotatable Bonds: 3