1-(4,6-dimethylpyrimidin-2-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 607897
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(N2CCC(C(=O)O)(Oc3cc4c(nccc4)cc3)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C21H22N4O3/c1-14-12-15(2)24-20(23-14)25-10-7-21(8-11-25,19(26)27)28-17-5-6-18-16(13-17)4-3-9-22-18/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,26,27)
• InChIKey: KPLOAJBIZHJSTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylpyrimidin-2-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4,6-dimethylpyrimidin-2-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(4,6-dimethylpyrimidin-2-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4455936
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6505194
• LogD (pH = 7.4): -0.6914782
• Log P: 0.8614182
• 摩尔折射率: 104.3098 cm^3
• 极化性: 40.91718 Å^3
• 极化表面积: 88.44 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: 2.97
• LOG S: -4.1
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 4