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

• ChemBase编号: 512364
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)Nc2c(SC)cccc2)CC1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCN(CC1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C20H23N3O3S/c1-26-17-9-5-3-7-15(17)19(24)22-11-13-23(14-12-22)20(25)21-16-8-4-6-10-18(16)27-2/h3-10H,11-14H2,1-2H3,(H,21,25)
• InChIKey: HEMYIPDBFHVPJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.447873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.723497
• LogD (pH = 7.4): 2.7234933
• Log P: 2.723497
• 摩尔折射率: 109.605 cm^3
• 极化性: 40.979816 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.25
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4