N-{[1-(3-hydroxypyridine-2-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 419234
• 分子式: C16H19N3O4S2
• 平均质量: 381.46976
• 单一同位素质量: 381.0816981
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)c2ncccc2O)CCC1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H19N3O4S2/c20-13-5-1-7-17-15(13)16(21)19-8-2-4-12(11-19)10-18-25(22,23)14-6-3-9-24-14/h1,3,5-7,9,12,18,20H,2,4,8,10-11H2
• InChIKey: UJAWFPRSXUKIFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-hydroxypyridine-2-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[1-(3-hydroxypyridine-2-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-({1-[(3-hydroxypyridin-2-yl)carbonyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.500682
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8697873
• LogD (pH = 7.4): 1.6223855
• Log P: 1.8740355
• 摩尔折射率: 93.9423 cm^3
• 极化性: 36.868767 Å^3
• 极化表面积: 99.6 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: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.07
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 4