1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one

• ChemBase编号: 508112
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c([nH]c2c1cc(CC(=O)N1CCC(c3ncc(cc3)C)(CC1)O)cc2)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C21H24N4O2/c1-14-3-6-19(22-13-14)21(27)7-9-25(10-8-21)20(26)12-16-4-5-17-18(11-16)24-15(2)23-17/h3-6,11,13,27H,7-10,12H2,1-2H3,(H,23,24)
• InChIKey: VPWAYHYWRXCRIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethanone
• 别名: 1-[(2-methyl-1H-benzimidazol-5-yl)acetyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.601457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43354174
• LogD (pH = 7.4): 1.2766136
• Log P: 1.3086272
• 摩尔折射率: 103.0712 cm^3
• 极化性: 40.849617 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.74
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3