2-methyl-5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 697053
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C19H20N4O/c1-13-21-15-9-8-14(12-17(15)22-13)19(24)23-11-5-3-7-18(23)16-6-2-4-10-20-16/h2,4,6,8-10,12,18H,3,5,7,11H2,1H3,(H,21,22)
• InChIKey: VNVOOVCCYYVJOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• 别名: 2-methyl-5-{[2-(2-pyridinyl)-1-piperidinyl]carbonyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.199092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.037951
• LogD (pH = 7.4): 2.325896
• Log P: 2.3311563
• 摩尔折射率: 92.1018 cm^3
• 极化性: 36.421337 Å^3
• 极化表面积: 61.88 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: 0.87
• LOG S: -0.98
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2