2-(2-chloro-4-{[4-(3-hydroxyphenyl)piperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 676317
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: N1(Cc2cc(c(OCC(=O)N)cc2)Cl)CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1CCC(CC1)c1cccc(c1)O
• InChI: InChI=1S/C20H23ClN2O3/c21-18-10-14(4-5-19(18)26-13-20(22)25)12-23-8-6-15(7-9-23)16-2-1-3-17(24)11-16/h1-5,10-11,15,24H,6-9,12-13H2,(H2,22,25)
• InChIKey: NGNOEXJLGJQDMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[4-(3-hydroxyphenyl)piperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-chloro-4-{[4-(3-hydroxyphenyl)piperidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(2-chloro-4-{[4-(3-hydroxyphenyl)piperidin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 10.075644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4892786
• LogD (pH = 7.4): 2.2568808
• Log P: 2.9996805
• 摩尔折射率: 102.542 cm^3
• 极化性: 39.750404 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.22
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 6