5-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 339020
• 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)CC(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C23H23N3O3/c27-20(14-17-15-24-22(29)25-21(17)28)26-13-7-12-23(16-26,18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,15H,7,12-14,16H2,(H2,24,25,28,29)
• InChIKey: CNWCRQOXAMTHOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.673494
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1659148
• LogD (pH = 7.4): 2.1636627
• Log P: 2.1659436
• 摩尔折射率: 119.9045 cm^3
• 极化性: 42.102886 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.18
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4