1-(4-aminopyrimidin-2-yl)-4-(3-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 724019
• 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)(Oc3cc(ccc3)C)CC2)nccc1N
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)c1nccc(n1)N)C(=O)O
• InChI: InChI=1S/C17H20N4O3/c1-12-3-2-4-13(11-12)24-17(15(22)23)6-9-21(10-7-17)16-19-8-5-14(18)20-16/h2-5,8,11H,6-7,9-10H2,1H3,(H,22,23)(H2,18,19,20)
• InChIKey: WWVMWXHDSAETEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-aminopyrimidin-2-yl)-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4-aminopyrimidin-2-yl)-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(4-aminopyrimidin-2-yl)-4-(3-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

Provided by Chembridge

• Log P: 3.27
• LOG S: -3.99
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 91.2606 cm^3
• 极化性: 33.715134 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
• Acid pKa: 3.4907324
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7691372
• LogD (pH = 7.4): 0.34744537
• Log P: 0.78139526