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

• ChemBase编号: 467665
• 分子式: C20H22ClFN2O2
• 平均质量: 376.8522832
• 单一同位素质量: 376.13538385
• SMILES: N1(Cc2c(F)cccc2)CC(NC(=O)Cc2cc(c(cc2)O)Cl)CCC1
• Canonical SMILES: O=C(Cc1ccc(c(c1)Cl)O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H22ClFN2O2/c21-17-10-14(7-8-19(17)25)11-20(26)23-16-5-3-9-24(13-16)12-15-4-1-2-6-18(15)22/h1-2,4,6-8,10,16,25H,3,5,9,11-13H2,(H,23,26)
• InChIKey: AKQZPQXJIAYGRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.023523
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8869745
• LogD (pH = 7.4): 3.3207881
• Log P: 3.2732012
• 摩尔折射率: 100.9295 cm^3
• 极化性: 38.81793 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.54
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5