4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase编号: 769498
• 分子式: C15H25N3O4S2
• 平均质量: 375.5067
• 单一同位素质量: 375.1286483
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(N(Cc2sccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H25N3O4S2/c16-24(21,22)10-2-4-15(20)18-7-6-17(13(11-18)5-8-19)12-14-3-1-9-23-14/h1,3,9,13,19H,2,4-8,10-12H2,(H2,16,21,22)
• InChIKey: MSJMOXFIFGHSMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[3-(2-hydroxyethyl)-4-(2-thienylmethyl)-1-piperazinyl]-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.700933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.478691
• LogD (pH = 7.4): -1.0187069
• Log P: -0.82489467
• 摩尔折射率: 93.7258 cm^3
• 极化性: 37.272625 Å^3
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.68
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 8