1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 589620
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: C1(C(=O)O)(CN(Cc2nc(nc(c2)O)C)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cc(O)nc(n1)C)C(=O)O
• InChI: InChI=1S/C15H23N3O4/c1-11-16-12(8-13(19)17-11)9-18-6-3-4-15(10-18,14(20)21)5-7-22-2/h8H,3-7,9-10H2,1-2H3,(H,20,21)(H,16,17,19)
• InChIKey: MBZXYUUIKITRBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9580312
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5211918
• LogD (pH = 7.4): -1.7108299
• Log P: -1.520958
• 摩尔折射率: 81.6714 cm^3
• 极化性: 31.3867 Å^3
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.05
• LOG S: -2.63
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 6