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

• ChemBase编号: 372306
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CN1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C23H23N3O3/c27-21(18-10-8-17(9-11-18)16-5-2-1-3-6-16)19-7-4-12-26(14-19)15-20-13-24-23(29)25-22(20)28/h1-3,5-6,8-11,13,19H,4,7,12,14-15H2,(H2,24,25,28,29)
• InChIKey: ILEOKZYYGBHKGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-phenylbenzoyl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[3-(4-phenylbenzoyl)piperidin-1-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[3-(biphenyl-4-ylcarbonyl)piperidin-1-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.682173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20428288
• LogD (pH = 7.4): 1.9556441
• Log P: 2.4790885
• 摩尔折射率: 111.0091 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