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

• ChemBase编号: 713219
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1cn(c2c1cccc2)CCC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c1-16-6-7-19(22-14-16)21(27)9-12-24(13-10-21)20(26)8-11-25-15-23-17-4-2-3-5-18(17)25/h2-7,14-15,27H,8-13H2,1H3
• InChIKey: JFCKQLABBYQXBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.397594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0637659
• LogD (pH = 7.4): 1.4784416
• Log P: 1.4864863
• 摩尔折射率: 103.0036 cm^3
• 极化性: 40.932926 Å^3
• 极化表面积: 71.25 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: 1.5
• LOG S: -3.14
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4