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

• ChemBase编号: 702357
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)Cc1cnc([nH]c1=O)C)C(=O)O
• InChI: InChI=1S/C16H23N3O5/c1-11-17-9-12(14(21)18-11)8-13(20)19-6-3-4-16(10-19,15(22)23)5-7-24-2/h9H,3-8,10H2,1-2H3,(H,22,23)(H,17,18,21)
• InChIKey: ISTJBAYQVQNKOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.109819
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.317716
• LogD (pH = 7.4): -4.0114
• Log P: -0.9127481
• 摩尔折射率: 85.5986 cm^3
• 极化性: 32.97312 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: -0.48
• LOG S: -2.56
• 极化表面积: 112.59 Å^2
• 可自由旋转的化学键: 6