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

• ChemBase编号: 693732
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H24N4O2/c1-13-5-4-6-17-18(13)23-19(22-17)15-9-11-25(12-10-15)21(27)16-8-7-14(2)24(3)20(16)26/h4-8,15H,9-12H2,1-3H3,(H,22,23)
• InChIKey: QUZRBHGXBNHNRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5072628
• LogD (pH = 7.4): 1.855487
• Log P: 1.8627098
• 摩尔折射率: 106.6396 cm^3
• 极化性: 40.825188 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.72
• LOG S: -3.33
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2