1-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 361118
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1c(nc(cc1N1CCC(C(=O)O)(CC1)O)CC)N1CCCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCCC1)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C17H26N4O3/c1-2-13-12-14(19-16(18-13)21-8-4-3-5-9-21)20-10-6-17(24,7-11-20)15(22)23/h12,24H,2-11H2,1H3,(H,22,23)
• InChIKey: OFXNGOCGPXBPNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1527498
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.07757065
• LogD (pH = 7.4): -0.1669167
• Log P: 0.08334069
• 摩尔折射率: 93.0481 cm^3
• 极化性: 34.40053 Å^3
• 极化表面积: 89.79 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: 2.12
• LOG S: -3.05
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 4