4-(3-methylphenoxy)-1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 452888
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c1(C(=O)N2CCC(C(=O)O)(Oc3cc(ccc3)C)CC2)c(=O)[nH]cnc1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)C(=O)c1cnc[nH]c1=O)C(=O)O
• InChI: InChI=1S/C18H19N3O5/c1-12-3-2-4-13(9-12)26-18(17(24)25)5-7-21(8-6-18)16(23)14-10-19-11-20-15(14)22/h2-4,9-11H,5-8H2,1H3,(H,24,25)(H,19,20,22)
• InChIKey: JEHQOXMBUUMUOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylphenoxy)-1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-methylphenoxy)-1-(4-oxo-3H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(3-methylphenoxy)-1-[(6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5795703
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3736445
• LogD (pH = 7.4): -2.8151944
• Log P: 0.541633
• 摩尔折射率: 91.6989 cm^3
• 极化性: 35.07773 Å^3
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.98
• 极化表面积: 112.59 Å^2
• 可自由旋转的化学键: 4