N-(3-sulfamoylphenyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide

• ChemBase编号: 719492
• 分子式: C16H20N4O3S2
• 平均质量: 380.485
• 单一同位素质量: 380.09768252
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CCN(Cc3sccc3)CC2)ccc1)N
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccs1)Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C16H20N4O3S2/c17-25(22,23)15-5-1-3-13(11-15)18-16(21)20-8-6-19(7-9-20)12-14-4-2-10-24-14/h1-5,10-11H,6-9,12H2,(H,18,21)(H2,17,22,23)
• InChIKey: OWWVQZXKHOSLTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-sulfamoylphenyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(3-sulfamoylphenyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
• 别名: N-[3-(aminosulfonyl)phenyl]-4-(2-thienylmethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.074469
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.004422912
• LogD (pH = 7.4): 1.2936188
• Log P: 1.4152676
• 摩尔折射率: 99.1016 cm^3
• 极化性: 38.085415 Å^3
• 极化表面积: 95.74 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: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.18
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4