N-[2-(4-methoxyphenyl)phenyl]-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 508628
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: C(=O)(N1CCN(CC1)CCSC)Nc1c(c2ccc(cc2)OC)cccc1
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C21H27N3O2S/c1-26-18-9-7-17(8-10-18)19-5-3-4-6-20(19)22-21(25)24-13-11-23(12-14-24)15-16-27-2/h3-10H,11-16H2,1-2H3,(H,22,25)
• InChIKey: DIGYXYCMPGIVMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)phenyl]-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)phenyl]-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide
• 别名: N-(4'-methoxybiphenyl-2-yl)-4-[2-(methylthio)ethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.784693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8061124
• LogD (pH = 7.4): 3.2622778
• Log P: 3.4538057
• 摩尔折射率: 114.1665 cm^3
• 极化性: 44.73581 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.77
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6