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

• ChemBase编号: 415688
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: C(=O)(N1CCN(c2ccc(cc2)OC)CC1)Nc1c(SC)cccc1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)Nc1ccccc1SC
• InChI: InChI=1S/C19H23N3O2S/c1-24-16-9-7-15(8-10-16)21-11-13-22(14-12-21)19(23)20-17-5-3-4-6-18(17)25-2/h3-10H,11-14H2,1-2H3,(H,20,23)
• InChIKey: QHLCIOGYPBKCFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.447889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5205529
• LogD (pH = 7.4): 3.5333786
• Log P: 3.5335484
• 摩尔折射率: 105.1618 cm^3
• 极化性: 39.276722 Å^3
• 极化表面积: 44.81 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: 2.18
• LOG S: -3.67
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4