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

• ChemBase编号: 666552
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: c1(c(=O)[nH]cnc1)CC(=O)N1CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)Cc1cnc[nH]c1=O)C(=O)O
• InChI: InChI=1S/C16H23N3O5/c1-24-7-3-5-16(15(22)23)4-2-6-19(10-16)13(20)8-12-9-17-11-18-14(12)21/h9,11H,2-8,10H2,1H3,(H,22,23)(H,17,18,21)
• InChIKey: ZBJFPFZOCVYMEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: -0.86
• LOG S: -2.24
• 极化表面积: 112.59 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6

JChem

• LogD (pH = 5.5): -1.8674139
• LogD (pH = 7.4): -3.576867
• Log P: -0.5168781
• 摩尔折射率: 85.7091 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: 7
• 里宾斯基五规则: true
• Acid pKa: 4.167582
• 质子受体: 6
• 质子供体: 2