1-(1H-1,3-benzodiazole-5-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 781998
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)c1cc2nc[nH]c2cc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H20N4O2/c1-13-2-5-17(20-11-13)19(25)6-8-23(9-7-19)18(24)14-3-4-15-16(10-14)22-12-21-15/h2-5,10-12,25H,6-9H2,1H3,(H,21,22)
• InChIKey: MIEWYKLETIGXNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-1,3-benzodiazole-5-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(1H-1,3-benzodiazole-5-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(1H-benzimidazol-5-ylcarbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.739322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.99182254
• LogD (pH = 7.4): 1.2022693
• Log P: 1.2053971
• 摩尔折射率: 94.5791 cm^3
• 极化性: 37.031086 Å^3
• 极化表面积: 82.11 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: 4
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.89
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2