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

• ChemBase编号: 706619
• 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(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H24ClFN2O2/c19-16-10-13(3-4-17(16)20)11-18(24)21-8-5-14(6-9-21)22-7-1-2-15(23)12-22/h3-4,10,14-15,23H,1-2,5-9,11-12H2
• InChIKey: ROEXNCCWINVGPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.88596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4796025
• LogD (pH = 7.4): 0.022938095
• Log P: 1.8004189
• 摩尔折射率: 92.957 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: 2.34
• LOG S: -3.79
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3