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

• ChemBase编号: 630511
• 分子式: C21H25ClN2O2S
• 平均质量: 404.9534
• 单一同位素质量: 404.13252673
• SMILES: C(=O)(N1CCC(Cc2ccc(Cl)cc2)(CC1)CO)Nc1ccc(SC)cc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1ccc(cc1)SC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H25ClN2O2S/c1-27-19-8-6-18(7-9-19)23-20(26)24-12-10-21(15-25,11-13-24)14-16-2-4-17(22)5-3-16/h2-9,25H,10-15H2,1H3,(H,23,26)
• InChIKey: QHTHEWGWMYYJKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.458606
• 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: 43.54333 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: -5.54
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4