4-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 543011
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H21N3O3/c1-12-10-17(21-13(2)20-12)18(23)22-9-3-4-16(11-22)14-5-7-15(8-6-14)19(24)25/h5-8,10,16H,3-4,9,11H2,1-2H3,(H,24,25)
• InChIKey: GGJCVZALAYRZTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(2,6-dimethylpyrimidin-4-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0700965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85129786
• LogD (pH = 7.4): -0.8452287
• Log P: 2.2968736
• 摩尔折射率: 94.4028 cm^3
• 极化性: 35.324455 Å^3
• 极化表面积: 83.39 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.37
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3