5,6-dimethyl-3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 332632
• 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(c(c1)C)C)C(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: Cc1[nH]c(=O)c(cc1C)C(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H24N4O2/c1-12-5-4-6-17-18(12)24-19(23-17)15-7-9-25(10-8-15)21(27)16-11-13(2)14(3)22-20(16)26/h4-6,11,15H,7-10H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: OTDCGYQOLJQAPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-{[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.979525
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5269469
• LogD (pH = 7.4): 1.875076
• Log P: 1.8823949
• 摩尔折射率: 106.0249 cm^3
• 极化性: 40.825188 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: 1.96
• LOG S: -3.53
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2