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

• ChemBase编号: 521062
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)Cc1c(C)nc([nH]c1=O)C)C(=O)O
• InChI: InChI=1S/C18H27N3O5/c1-12-14(16(23)20-13(2)19-12)10-15(22)21-8-4-6-18(11-21,17(24)25)7-5-9-26-3/h4-11H2,1-3H3,(H,24,25)(H,19,20,23)
• InChIKey: CICXDENCYIUVNQ-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-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• 别名: 1-[(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.21828
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5678159
• LogD (pH = 7.4): -3.293017
• Log P: -0.26610672
• 摩尔折射率: 96.0187 cm^3
• 极化性: 36.626705 Å^3
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.46
• 极化表面积: 112.59 Å^2
• 可自由旋转的化学键: 7