4-{1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 631576
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H20N4O3/c27-21(19-12-24-20(25-13-19)17-3-1-9-23-11-17)26-10-2-4-18(14-26)15-5-7-16(8-6-15)22(28)29/h1,3,5-9,11-13,18H,2,4,10,14H2,(H,28,29)
• InChIKey: ADHGHNFINJKLAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.2662
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8770435
• LogD (pH = 7.4): -0.8156139
• Log P: 1.864374
• 摩尔折射率: 118.8131 cm^3
• 极化性: 41.156998 Å^3
• 极化表面积: 96.28 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: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.48
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 4