1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 431289
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C17H20N4O3/c1-11-3-4-13(12(2)19-11)14-5-8-18-16(20-14)21-9-6-17(24,7-10-21)15(22)23/h3-5,8,24H,6-7,9-10H2,1-2H3,(H,22,23)
• InChIKey: AVLXGLMXMIUEJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1242943
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1963654
• LogD (pH = 7.4): -2.307188
• Log P: -1.1010754
• 摩尔折射率: 88.7359 cm^3
• 极化性: 34.718735 Å^3
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.39
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 3