1-(2,6-dimethylpyridine-4-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase编号: 835222
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)c2cc(nc(c2)C)C)CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1cc(C)nc(c1)C)C(=O)O
• InChI: InChI=1S/C18H26N2O4/c1-13-10-15(11-14(2)19-13)16(21)20-8-4-6-18(12-20,17(22)23)7-5-9-24-3/h10-11H,4-9,12H2,1-3H3,(H,22,23)
• InChIKey: JIJVMBJBSMKWQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridine-4-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(2,6-dimethylpyridine-4-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• 别名: 1-(2,6-dimethylisonicotinoyl)-3-(3-methoxypropyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.039383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24758025
• LogD (pH = 7.4): -1.8748552
• Log P: 0.16127303
• 摩尔折射率: 90.5667 cm^3
• 极化性: 34.723392 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.09
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6