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

• ChemBase编号: 748397
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: Cc1ccc(c(=O)[nH]1)C(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H22N4O2/c1-12-4-3-5-16-17(12)23-18(22-16)14-8-10-24(11-9-14)20(26)15-7-6-13(2)21-19(15)25/h3-7,14H,8-11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: SBQKFDYZFREUTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.738328
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2835848
• LogD (pH = 7.4): 1.6316396
• Log P: 1.6390337
• 摩尔折射率: 101.7429 cm^3
• 极化性: 38.982098 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: 1.37
• LOG S: -2.92
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2