2-(3-chlorophenyl)-2-hydroxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 623638
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: C(=O)(N1CCC(C(=O)N2CCCC2)CC1)C(c1cc(Cl)ccc1)O
• Canonical SMILES: Clc1cccc(c1)C(C(=O)N1CCC(CC1)C(=O)N1CCCC1)O
• InChI: InChI=1S/C18H23ClN2O3/c19-15-5-3-4-14(12-15)16(22)18(24)21-10-6-13(7-11-21)17(23)20-8-1-2-9-20/h3-5,12-13,16,22H,1-2,6-11H2
• InChIKey: ISNACBTUGXRVDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-2-hydroxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chlorophenyl)-2-hydroxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
• 别名: 1-(3-chlorophenyl)-2-oxo-2-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]ethanol

理论计算性质

JChem

• Acid pKa: 12.368554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.259607
• LogD (pH = 7.4): 1.2596028
• Log P: 1.2596074
• 摩尔折射率: 92.6627 cm^3
• 极化性: 35.903107 Å^3
• 极化表面积: 60.85 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: 1.86
• LOG S: -3.35
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3