4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)-N-(2-methoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 551481
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: C(=O)(N1CCC(Cc2c(Cl)cccc2)(CC1)CO)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)N1CCC(CC1)(CO)Cc1ccccc1Cl
• InChI: InChI=1S/C21H25ClN2O3/c1-27-19-9-5-4-8-18(19)23-20(26)24-12-10-21(15-25,11-13-24)14-16-6-2-3-7-17(16)22/h2-9,25H,10-15H2,1H3,(H,23,26)
• InChIKey: FRHZVHGPRNKBFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)-N-(2-methoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)-N-(2-methoxyphenyl)piperidine-1-carboxamide
• 别名: 4-(2-chlorobenzyl)-4-(hydroxymethyl)-N-(2-methoxyphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.884703
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5061698
• LogD (pH = 7.4): 3.5061564
• Log P: 3.50617
• 摩尔折射率: 108.2955 cm^3
• 极化性: 41.191162 Å^3
• 极化表面积: 61.8 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: 3.13
• LOG S: -4.22
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4