2-methyl-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 738865
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCC(CC1)OCc1cnccc1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H22N4O2/c1-14-22-18-5-4-16(11-19(18)23-14)20(25)24-9-6-17(7-10-24)26-13-15-3-2-8-21-12-15/h2-5,8,11-12,17H,6-7,9-10,13H2,1H3,(H,22,23)
• InChIKey: RMBNBCDZWWVDGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• 别名: 2-methyl-5-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.204068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.806204
• LogD (pH = 7.4): 1.1425635
• Log P: 1.1485479
• 摩尔折射率: 99.2122 cm^3
• 极化性: 38.943455 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -0.91
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4