3-[1-(2-ethylpyridine-4-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 346343
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)c2cc(ncc2)CC)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H22N2O3/c1-2-18-12-15(8-9-21-18)19(23)22-10-4-7-17(13-22)14-5-3-6-16(11-14)20(24)25/h3,5-6,8-9,11-12,17H,2,4,7,10,13H2,1H3,(H,24,25)
• InChIKey: HPMINPGZHWDICE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-ethylpyridine-4-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(2-ethylpyridine-4-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-[1-(2-ethylisonicotinoyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.27207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4181577
• LogD (pH = 7.4): -0.23925611
• Log P: 2.380654
• 摩尔折射率: 95.9561 cm^3
• 极化性: 36.267025 Å^3
• 极化表面积: 70.5 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: 1
• Log P: 2.4
• LOG S: -3.72
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4