5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyridine-2,4-diol

• ChemBase编号: 368414
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: C(=O)(c1c(cc(nc1)O)O)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C17H20N2O3S/c20-15-10-16(21)18-11-14(15)17(22)19-8-2-1-4-12(19)6-7-13-5-3-9-23-13/h3,5,9-12H,1-2,4,6-8H2,(H2,18,20,21)
• InChIKey: NVOZRLMATVKILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyridine-2,4-diol
• IUPAC传统名: 5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyridine-2,4-diol
• 别名: 5-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}carbonyl)-2,4-pyridinediol

理论计算性质

JChem

• Acid pKa: 8.802693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9713957
• LogD (pH = 7.4): 3.955136
• Log P: 3.9716103
• 摩尔折射率: 89.8729 cm^3
• 极化性: 33.922062 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.1
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4