4-[(2-methylpyridin-3-yl)oxy]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 729016
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(N2CCC(C(=O)O)(Oc3c(nccc3)C)CC2)nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)N1CCC(CC1)(Oc1cccnc1C)C(=O)O
• InChI: InChI=1S/C17H20N4O3/c1-12-5-9-19-16(20-12)21-10-6-17(7-11-21,15(22)23)24-14-4-3-8-18-13(14)2/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,22,23)
• InChIKey: RJUXOJAOBNTQTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyridin-3-yl)oxy]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(2-methylpyridin-3-yl)oxy]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-[(2-methylpyridin-3-yl)oxy]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.178283
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5993099
• LogD (pH = 7.4): -1.8918223
• Log P: -0.492665
• 摩尔折射率: 88.2316 cm^3
• 极化性: 33.45566 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: 2.59
• LOG S: -3.41
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 4