3-methyl-5-{2-oxo-2-[3-(2-phenylacetyl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 616148
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(C(=O)Cc2ccccc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cc1c[nH]c(=O)n(c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C20H23N3O4/c1-22-19(26)16(12-21-20(22)27)11-18(25)23-9-5-8-15(13-23)17(24)10-14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11,13H2,1H3,(H,21,27)
• InChIKey: PKHWTNRYIIBTPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{2-oxo-2-[3-(2-phenylacetyl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-methyl-5-{2-oxo-2-[3-(2-phenylacetyl)piperidin-1-yl]ethyl}-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-{2-oxo-2-[3-(phenylacetyl)-1-piperidinyl]ethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.558023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9216516
• LogD (pH = 7.4): 0.92135715
• Log P: 0.9216554
• 摩尔折射率: 99.606 cm^3
• 极化性: 38.14279 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.29
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 5