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

• ChemBase编号: 387946
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N4O2/c1-15-6-7-18(22-14-15)21(27)10-12-25(13-11-21)20(26)9-8-19-23-16-4-2-3-5-17(16)24-19/h2-7,14,27H,8-13H2,1H3,(H,23,24)
• InChIKey: KVQBNVLKUCHJNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.812809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.143457
• LogD (pH = 7.4): 1.4900067
• Log P: 1.4957417
• 摩尔折射率: 102.6569 cm^3
• 极化性: 40.93266 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 1.55
• LOG S: -3.18
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4