2-(3-chloro-4-fluorophenyl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 628736
• 分子式: C18H24ClFN2O2
• 平均质量: 354.8467632
• 单一同位素质量: 354.15103392
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)Cl)CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H24ClFN2O2/c19-16-11-13(1-2-17(16)20)12-18(24)22-7-3-14(4-8-22)21-9-5-15(23)6-10-21/h1-2,11,14-15,23H,3-10,12H2
• InChIKey: OXPAFXNTZGILCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-fluorophenyl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-fluorophenyl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone
• 别名: 1'-[(3-chloro-4-fluorophenyl)acetyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8910029
• LogD (pH = 7.4): -0.33104917
• Log P: 1.3430159
• 摩尔折射率: 93.1778 cm^3
• 极化性: 35.9175 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.45
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3