1-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 536702
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H19N3O5/c1-12-19-11-14(15(22)20-12)16(23)21-9-7-18(8-10-21,17(24)25)26-13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,24,25)(H,19,20,22)
• InChIKey: VGAMKINQLZGAGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.49983
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9151262
• LogD (pH = 7.4): -3.3078508
• Log P: 0.076910324
• 摩尔折射率: 91.1482 cm^3
• 极化性: 35.15111 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: -0.01
• LOG S: -3.11
• 极化表面积: 112.59 Å^2
• 可自由旋转的化学键: 4