1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 314747
• 分子式: C17H25N3O5
• 平均质量: 351.3975
• 单一同位素质量: 351.17942092
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)Cc1c(C)nc([nH]c1=O)C)C(=O)O
• InChI: InChI=1S/C17H25N3O5/c1-11-13(15(22)19-12(2)18-11)9-14(21)20-7-4-5-17(10-20,16(23)24)6-8-25-3/h4-10H2,1-3H3,(H,23,24)(H,18,19,22)
• InChIKey: PDLMBIYNAAOOQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.165584
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0622933
• LogD (pH = 7.4): -3.7732196
• Log P: -0.71067536
• 摩尔折射率: 91.4177 cm^3
• 极化性: 34.79905 Å^3
• 极化表面积: 108.3 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: 6
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.17
• 极化表面积: 112.59 Å^2
• 可自由旋转的化学键: 6