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编号: 546744
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 1-[1-(6-ethyl-1,5-dimethyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]-3H-1,3-benzodiazol-2-one
• 别名: 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

理论计算性质

JChem

• Acid pKa: 12.898571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4631915
• LogD (pH = 7.4): 1.463191
• Log P: 1.4631923
• 摩尔折射率: 113.8307 cm^3
• 极化性: 41.872402 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.54
• 极化表面积: 80.1 Å^2
• 可自由旋转的化学键: 3