N-(3-cyano-4-methoxyphenyl)-4-sulfamoylpiperazine-1-carboxamide

• ChemBase编号: 727092
• 分子式: C13H17N5O4S
• 平均质量: 339.37018
• 单一同位素质量: 339.10012505
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2cc(C#N)c(cc2)OC)CC1)N
• Canonical SMILES: N#Cc1cc(ccc1OC)NC(=O)N1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C13H17N5O4S/c1-22-12-3-2-11(8-10(12)9-14)16-13(19)17-4-6-18(7-5-17)23(15,20)21/h2-3,8H,4-7H2,1H3,(H,16,19)(H2,15,20,21)
• InChIKey: YBPILCYFLUKMPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-methoxyphenyl)-4-sulfamoylpiperazine-1-carboxamide
• IUPAC传统名: N-(3-cyano-4-methoxyphenyl)-4-sulfamoylpiperazine-1-carboxamide
• 别名: 4-(aminosulfonyl)-N-(3-cyano-4-methoxyphenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.415536
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8638144
• LogD (pH = 7.4): -0.86385113
• Log P: -0.863814
• 摩尔折射率: 84.2729 cm^3
• 极化性: 32.45779 Å^3
• 极化表面积: 128.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.01
• LOG S: -2.39
• 极化表面积: 128.76 Å^2
• 可自由旋转的化学键: 2