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

• ChemBase编号: 582800
• 分子式: C20H23ClN2O2
• 平均质量: 358.86182
• 单一同位素质量: 358.14480567
• SMILES: N1(CC(NC(=O)Cc2c(O)cccc2)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(Cc1ccccc1O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H23ClN2O2/c21-17-9-7-15(8-10-17)13-23-11-3-5-18(14-23)22-20(25)12-16-4-1-2-6-19(16)24/h1-2,4,6-10,18,24H,3,5,11-14H2,(H,22,25)
• InChIKey: NHVQANBYILNDIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.289947
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.810349
• LogD (pH = 7.4): 3.3089664
• Log P: 3.536889
• 摩尔折射率: 100.7131 cm^3
• 极化性: 39.119995 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: 2.52
• LOG S: -3.39
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5