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

• ChemBase编号: 591856
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCn1ccc(=O)[nH]c1=O)Cc1ccccc1
• InChI: InChI=1S/C20H23N3O4/c24-17(13-15-5-2-1-3-6-15)16-7-4-10-23(14-16)19(26)9-12-22-11-8-18(25)21-20(22)27/h1-3,5-6,8,11,16H,4,7,9-10,12-14H2,(H,21,25,27)
• InChIKey: XXIOYLBDQAGZAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.76203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1167505
• LogD (pH = 7.4): 1.1149127
• Log P: 1.1167741
• 摩尔折射率: 99.7665 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.27
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 6