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

• ChemBase编号: 634651
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=c1cc(C(=O)N2CCCC(C2)(c2ccccc2)c2ccccc2)n(c(=O)n1C)C
• InChI: InChI=1S/C24H25N3O3/c1-25-20(16-21(28)26(2)23(25)30)22(29)27-15-9-14-24(17-27,18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,16H,9,14-15,17H2,1-2H3
• InChIKey: PTIAQCIHPRWCDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7210445
• LogD (pH = 7.4): 2.7210448
• Log P: 2.721045
• 摩尔折射率: 126.3797 cm^3
• 极化性: 43.94371 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 3.53
• LOG S: -5.74
• 极化表面积: 64.31 Å^2
• 可自由旋转的化学键: 3