N-[4-(methylsulfanyl)phenyl]-4-(pyrrolidin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 535387
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: C(=O)(N1CCN(CC1)C1CCNC1)Nc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C16H24N4OS/c1-22-15-4-2-13(3-5-15)18-16(21)20-10-8-19(9-11-20)14-6-7-17-12-14/h2-5,14,17H,6-12H2,1H3,(H,18,21)
• InChIKey: QUELLENKHRXPCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(methylsulfanyl)phenyl]-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[4-(methylsulfanyl)phenyl]-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• 别名: N-[4-(methylthio)phenyl]-4-pyrrolidin-3-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.454009
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8973404
• LogD (pH = 7.4): -1.6185266
• Log P: 1.3838979
• 摩尔折射率: 93.4911 cm^3
• 极化性: 35.711937 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.13
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 3