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

• ChemBase编号: 530504
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(cnc2c1cccc2)C(C(=O)N1CCC(c2ncc(cc2)C)(CC1)O)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C(n1cnc2c1cccc2)C
• InChI: InChI=1S/C21H24N4O2/c1-15-7-8-19(22-13-15)21(27)9-11-24(12-10-21)20(26)16(2)25-14-23-17-5-3-4-6-18(17)25/h3-8,13-14,16,27H,9-12H2,1-2H3
• InChIKey: WRHMQOIMQUTVIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.397592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4348778
• LogD (pH = 7.4): 1.8114003
• Log P: 1.8182379
• 摩尔折射率: 102.7981 cm^3
• 极化性: 40.932457 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 1.67
• LOG S: -3.28
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3