4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 622879
• 分子式: C21H25ClN2O2S
• 平均质量: 404.9534
• 单一同位素质量: 404.13252673
• SMILES: C(=O)(N1CCC(Cc2c(Cl)cccc2)(CC1)CO)Nc1cc(SC)ccc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1cccc(c1)SC)Cc1ccccc1Cl
• InChI: InChI=1S/C21H25ClN2O2S/c1-27-18-7-4-6-17(13-18)23-20(26)24-11-9-21(15-25,10-12-24)14-16-5-2-3-8-19(16)22/h2-8,13,25H,9-12,14-15H2,1H3,(H,23,26)
• InChIKey: KLTPFTCTZZDBJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: 4-(2-chlorobenzyl)-4-(hydroxymethyl)-N-[3-(methylthio)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.192637
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2920585
• LogD (pH = 7.4): 4.292058
• Log P: 4.2920585
• 摩尔折射率: 114.5912 cm^3
• 极化性: 43.54772 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: 2
• 质子供体: 2
• Log P: 3.59
• LOG S: -5.22
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4