4-(hydroxymethyl)-1-{[5-(pyridin-2-yl)thiophen-2-yl]sulfonyl}piperidin-4-ol

• ChemBase编号: 655664
• 分子式: C15H18N2O4S2
• 平均质量: 354.44442
• 单一同位素质量: 354.07079907
• SMILES: S(=O)(=O)(c1sc(cc1)c1ncccc1)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)S(=O)(=O)c1ccc(s1)c1ccccn1
• InChI: InChI=1S/C15H18N2O4S2/c18-11-15(19)6-9-17(10-7-15)23(20,21)14-5-4-13(22-14)12-3-1-2-8-16-12/h1-5,8,18-19H,6-7,9-11H2
• InChIKey: MZEZFNYKWJLAGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{[5-(pyridin-2-yl)thiophen-2-yl]sulfonyl}piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[5-(pyridin-2-yl)thiophen-2-ylsulfonyl]piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(5-pyridin-2-yl-2-thienyl)sulfonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.804027
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33533016
• LogD (pH = 7.4): 0.3368823
• Log P: 0.3369023
• 摩尔折射率: 86.5726 cm^3
• 极化性: 35.948242 Å^3
• 极化表面积: 90.73 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: 0.71
• LOG S: -2.39
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 3