1-(2-hydroxypyridine-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase编号: 542817
• 分子式: C16H22N2O5
• 平均质量: 322.35628
• 单一同位素质量: 322.15287181
• SMILES: C(=O)(N1CC(C(=O)O)(CCC1)CCCOC)c1c(nccc1)O
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1cccnc1O)C(=O)O
• InChI: InChI=1S/C16H22N2O5/c1-23-10-4-7-16(15(21)22)6-3-9-18(11-16)14(20)12-5-2-8-17-13(12)19/h2,5,8H,3-4,6-7,9-11H2,1H3,(H,17,19)(H,21,22)
• InChIKey: JYLAWVHCSQIIRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxypyridine-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(2-hydroxypyridine-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• 别名: 1-[(2-hydroxypyridin-3-yl)carbonyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8013332
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.17207527
• LogD (pH = 7.4): -1.3886952
• Log P: 1.8750757
• 摩尔折射率: 83.6781 cm^3
• 极化性: 31.861996 Å^3
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.08
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 6