4-(hydroxymethyl)-1-[3-(pyrrolidine-1-sulfonyl)thiophene-2-carbonyl]piperidin-4-ol

• ChemBase编号: 603373
• 分子式: C15H22N2O5S2
• 平均质量: 374.47558
• 单一同位素质量: 374.09701381
• SMILES: S(=O)(=O)(c1c(C(=O)N2CCC(CC2)(O)CO)scc1)N1CCCC1
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1sccc1S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H22N2O5S2/c18-11-15(20)4-8-16(9-5-15)14(19)13-12(3-10-23-13)24(21,22)17-6-1-2-7-17/h3,10,18,20H,1-2,4-9,11H2
• InChIKey: WNKUNFCZYXHXNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[3-(pyrrolidine-1-sulfonyl)thiophene-2-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[3-(pyrrolidine-1-sulfonyl)thiophene-2-carbonyl]piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-{[3-(pyrrolidin-1-ylsulfonyl)-2-thienyl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806443
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8049737
• LogD (pH = 7.4): -0.8049739
• Log P: -0.8049737
• 摩尔折射率: 91.2182 cm^3
• 极化性: 35.50963 Å^3
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.62
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3