4-(prop-2-en-1-yl)-N-[4-(propylsulfamoyl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 841955
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N2CCN(CC2)CC=C)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)N1CCN(CC1)CC=C
• InChI: InChI=1S/C17H26N4O3S/c1-3-9-18-25(23,24)16-7-5-15(6-8-16)19-17(22)21-13-11-20(10-4-2)12-14-21/h4-8,18H,2-3,9-14H2,1H3,(H,19,22)
• InChIKey: UOLJAJZBLBKFFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(prop-2-en-1-yl)-N-[4-(propylsulfamoyl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(prop-2-en-1-yl)-N-[4-(propylsulfamoyl)phenyl]piperazine-1-carboxamide
• 别名: 4-allyl-N-{4-[(propylamino)sulfonyl]phenyl}piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.195006
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43980595
• LogD (pH = 7.4): 1.5413753
• Log P: 1.6121694
• 摩尔折射率: 100.9311 cm^3
• 极化性: 38.76127 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.67
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6