2-(3-chloro-4-hydroxyphenyl)-N-[1-(4-fluorophenyl)piperidin-4-yl]acetamide

• ChemBase编号: 753569
• 分子式: C19H20ClFN2O2
• 平均质量: 362.8257032
• 单一同位素质量: 362.11973379
• SMILES: N1(c2ccc(cc2)F)CCC(NC(=O)Cc2cc(c(cc2)O)Cl)CC1
• Canonical SMILES: O=C(Cc1ccc(c(c1)Cl)O)NC1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H20ClFN2O2/c20-17-11-13(1-6-18(17)24)12-19(25)22-15-7-9-23(10-8-15)16-4-2-14(21)3-5-16/h1-6,11,15,24H,7-10,12H2,(H,22,25)
• InChIKey: YYNPYZREFOOMIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-N-[1-(4-fluorophenyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-N-[1-(4-fluorophenyl)piperidin-4-yl]acetamide
• 别名: 2-(3-chloro-4-hydroxyphenyl)-N-[1-(4-fluorophenyl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 7.9335217
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3215272
• LogD (pH = 7.4): 3.2772787
• Log P: 3.3888352
• 摩尔折射率: 97.0362 cm^3
• 极化性: 36.61186 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.38
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4