ethyl 4-{[4-(propylsulfanyl)phenyl]carbamoyl}piperazine-1-carboxylate

• ChemBase编号: 636536
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)Nc1ccc(SCCC)cc1
• Canonical SMILES: CCCSc1ccc(cc1)NC(=O)N1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C17H25N3O3S/c1-3-13-24-15-7-5-14(6-8-15)18-16(21)19-9-11-20(12-10-19)17(22)23-4-2/h5-8H,3-4,9-13H2,1-2H3,(H,18,21)
• InChIKey: LEEAGWCLTKYGSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[4-(propylsulfanyl)phenyl]carbamoyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[4-(propylsulfanyl)phenyl]carbamoyl}piperazine-1-carboxylate
• 别名: ethyl 4-({[4-(propylthio)phenyl]amino}carbonyl)piperazine-1-carboxylate

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.28
• LOG S: -3.71
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): 2.7786453
• LogD (pH = 7.4): 2.778645
• Log P: 2.7786453
• 摩尔折射率: 98.1653 cm^3
• 极化性: 37.148914 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.440511
• 质子受体: 2
• 质子供体: 1