N-benzyl-3-[2-(methylsulfanyl)benzoyl]piperidine-1-carboxamide

• ChemBase编号: 384315
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: N1(C(=O)NCc2ccccc2)CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C21H24N2O2S/c1-26-19-12-6-5-11-18(19)20(24)17-10-7-13-23(15-17)21(25)22-14-16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-15H2,1H3,(H,22,25)
• InChIKey: UVNMNOPFBUHIMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[2-(methylsulfanyl)benzoyl]piperidine-1-carboxamide
• IUPAC传统名: N-benzyl-3-[2-(methylsulfanyl)benzoyl]piperidine-1-carboxamide
• 别名: N-benzyl-3-[2-(methylthio)benzoyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.953642
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6431417
• LogD (pH = 7.4): 3.6431417
• Log P: 3.6431417
• 摩尔折射率: 107.2492 cm^3
• 极化性: 41.210167 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 4.24
• LOG S: -5.71
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4