1-(2-aminopyrimidin-4-yl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 519353
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(N2CCC(C(=O)O)(Oc3c(C)cccc3)CC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)(Oc1ccccc1C)C(=O)O
• InChI: InChI=1S/C17H20N4O3/c1-12-4-2-3-5-13(12)24-17(15(22)23)7-10-21(11-8-17)14-6-9-19-16(18)20-14/h2-6,9H,7-8,10-11H2,1H3,(H,22,23)(H2,18,19,20)
• InChIKey: GWKQAKAVGSYUAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminopyrimidin-4-yl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-aminopyrimidin-4-yl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(2-aminopyrimidin-4-yl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4959617
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7709333
• LogD (pH = 7.4): 0.43622246
• Log P: 0.7813979
• 摩尔折射率: 91.2606 cm^3
• 极化性: 33.715794 Å^3
• 极化表面积: 101.57 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: 5
• 质子供体: 2
• Log P: 2.1
• LOG S: -2.99
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 4