6-(3,3-diphenylpiperidine-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 772542
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c26-19-14-18(23-21(28)24-19)20(27)25-13-7-12-22(15-25,16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,14H,7,12-13,15H2,(H2,23,24,26,28)
• InChIKey: JXQVKWHFYFGKOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,3-diphenylpiperidine-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-(3,3-diphenylpiperidine-1-carbonyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-[(3,3-diphenylpiperidin-1-yl)carbonyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.813776
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2734838
• LogD (pH = 7.4): 2.2574484
• Log P: 2.2736928
• 摩尔折射率: 116.5863 cm^3
• 极化性: 40.26256 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -5.18
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 3