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

• ChemBase编号: 560907
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2cn(c(=O)cc2)C)CC1
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H22N4O2/c1-13-4-3-5-16-18(13)22-19(21-16)14-8-10-24(11-9-14)20(26)15-6-7-17(25)23(2)12-15/h3-7,12,14H,8-11H2,1-2H3,(H,21,22)
• InChIKey: HBLBJQVGFSRLCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-5-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridin-2-one
• 别名: 1-methyl-5-{[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): 1.153
• LogD (pH = 7.4): 1.501225
• Log P: 1.5084479
• 摩尔折射率: 100.7454 cm^3
• 极化性: 38.982098 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: 1.13
• LOG S: -2.72
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2