2-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazine-1-carbonyl]thiophene-3-sulfonamide

• ChemBase编号: 599909
• 分子式: C15H25N3O4S2
• 平均质量: 375.5067
• 单一同位素质量: 375.1286483
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CC(N(CC1)CC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C15H25N3O4S2/c1-11(2)9-17-5-6-18(10-12(17)3-7-19)15(20)14-13(4-8-23-14)24(16,21)22/h4,8,11-12,19H,3,5-7,9-10H2,1-2H3,(H2,16,21,22)
• InChIKey: QZGIFBKNCYBXJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazine-1-carbonyl]thiophene-3-sulfonamide
• IUPAC传统名: 2-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazine-1-carbonyl]thiophene-3-sulfonamide
• 别名: 2-{[3-(2-hydroxyethyl)-4-isobutyl-1-piperazinyl]carbonyl}-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.995753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2812572
• LogD (pH = 7.4): 0.12969372
• Log P: 0.22414802
• 摩尔折射率: 94.5998 cm^3
• 极化性: 37.069843 Å^3
• 极化表面积: 103.94 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: 5
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.97
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 6