4,6-dimethyl-3-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 723340
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H24N4O2/c1-12-6-4-8-16-18(12)24-19(23-16)15-7-5-9-25(11-15)21(27)17-13(2)10-14(3)22-20(17)26/h4,6,8,10,15H,5,7,9,11H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: OJTJCOPVZZWCMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-{[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.007606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6965712
• LogD (pH = 7.4): 2.0314074
• Log P: 2.0383024
• 摩尔折射率: 105.8709 cm^3
• 极化性: 40.82511 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.42
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2