N-(3-cyano-4-methylphenyl)-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 595100
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: C(=O)(N1CCN(CC1)CCSC)Nc1cc(C#N)c(cc1)C
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)Nc1ccc(c(c1)C#N)C
• InChI: InChI=1S/C16H22N4OS/c1-13-3-4-15(11-14(13)12-17)18-16(21)20-7-5-19(6-8-20)9-10-22-2/h3-4,11H,5-10H2,1-2H3,(H,18,21)
• InChIKey: LMSHPMSFWOJXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-methylphenyl)-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-(3-cyano-4-methylphenyl)-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide
• 别名: N-(3-cyano-4-methylphenyl)-4-[2-(methylthio)ethyl]piperazine-1-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.1394784
• Log P: 2.333769
• 摩尔折射率: 93.3299 cm^3
• 极化性: 34.84505 Å^3
• 极化表面积: 59.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.432082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67864317

Provided by Chembridge

• Log P: 2.23
• LOG S: -3.69
• 极化表面积: 59.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1