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

• ChemBase编号: 458315
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c(N2CCC(C(=O)O)(Oc3cc4c(nccc4)cc3)CC2)ccnc1C
• Canonical SMILES: Cc1nccc(n1)N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C20H20N4O3/c1-14-21-10-6-18(23-14)24-11-7-20(8-12-24,19(25)26)27-16-4-5-17-15(13-16)3-2-9-22-17/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,25,26)
• InChIKey: UQPZOGVGCLGHOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3732836
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6504958
• LogD (pH = 7.4): -0.24319716
• Log P: 0.5798745
• 摩尔折射率: 100.1187 cm^3
• 极化性: 39.15134 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: 2.48
• LOG S: -3.58
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 4