6-{[3-(4-phenylbenzoyl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 452597
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC(C2)C(=O)c2ccc(cc2)c2ccccc2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C23H23N3O3/c27-21-13-20(24-23(29)25-21)15-26-12-4-7-19(14-26)22(28)18-10-8-17(9-11-18)16-5-2-1-3-6-16/h1-3,5-6,8-11,13,19H,4,7,12,14-15H2,(H2,24,25,27,29)
• InChIKey: GGRPJYMXTSQYHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(4-phenylbenzoyl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{[3-(4-phenylbenzoyl)piperidin-1-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[3-(biphenyl-4-ylcarbonyl)piperidin-1-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.689879
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1473691
• LogD (pH = 7.4): 2.4963324
• Log P: 2.6391008
• 摩尔折射率: 112.2401 cm^3
• 极化性: 43.83306 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 3.77
• LOG S: -5.26
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5