2-(4-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 662805
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)C(c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C(C(=O)N1CCC(CC1)OCc1cccnc1)O
• InChI: InChI=1S/C19H21ClN2O3/c20-16-5-3-15(4-6-16)18(23)19(24)22-10-7-17(8-11-22)25-13-14-2-1-9-21-12-14/h1-6,9,12,17-18,23H,7-8,10-11,13H2
• InChIKey: HVNGDWTUVJXIEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.411548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5481274
• LogD (pH = 7.4): 1.607447
• Log P: 1.6082766
• 摩尔折射率: 96.0554 cm^3
• 极化性: 37.417957 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.37
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5