3-[1-(5,6-dimethylpyridine-3-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 857419
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)c2cc(c(nc2)C)C)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1cnc(c(c1)C)C)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H22N2O3/c1-13-9-18(11-21-14(13)2)19(23)22-8-4-7-17(12-22)15-5-3-6-16(10-15)20(24)25/h3,5-6,9-11,17H,4,7-8,12H2,1-2H3,(H,24,25)
• InChIKey: SHDPMHYVPFSAGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5,6-dimethylpyridine-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(5,6-dimethylpyridine-3-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(5,6-dimethylpyridin-3-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9706383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.207547
• LogD (pH = 7.4): -0.40135485
• Log P: 1.6907696
• 摩尔折射率: 96.3704 cm^3
• 极化性: 36.19225 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.73
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3