4-cyano-N-[2-(ethylsulfanyl)phenyl]-4-phenylpiperidine-1-carboxamide

• ChemBase编号: 508419
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: C(=O)(N1CCC(C#N)(CC1)c1ccccc1)Nc1c(SCC)cccc1
• Canonical SMILES: CCSc1ccccc1NC(=O)N1CCC(CC1)(C#N)c1ccccc1
• InChI: InChI=1S/C21H23N3OS/c1-2-26-19-11-7-6-10-18(19)23-20(25)24-14-12-21(16-22,13-15-24)17-8-4-3-5-9-17/h3-11H,2,12-15H2,1H3,(H,23,25)
• InChIKey: DQITWEPNHXMSQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-[2-(ethylsulfanyl)phenyl]-4-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-cyano-N-[2-(ethylsulfanyl)phenyl]-4-phenylpiperidine-1-carboxamide
• 别名: 4-cyano-N-[2-(ethylthio)phenyl]-4-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.450433
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0268874
• LogD (pH = 7.4): 4.026884
• Log P: 4.026888
• 摩尔折射率: 108.905 cm^3
• 极化性: 40.989002 Å^3
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.98
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 4