5-(3,3-diphenylpiperidine-1-carbonyl)-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 637419
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H23N3O3/c1-25-15-19(20(27)24-22(25)29)21(28)26-14-8-13-23(16-26,17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,15H,8,13-14,16H2,1H3,(H,24,27,29)
• InChIKey: SXXBDNHHZJOFTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.976125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4568417
• LogD (pH = 7.4): 2.4457417
• Log P: 2.4569855
• 摩尔折射率: 120.252 cm^3
• 极化性: 42.102886 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.94
• LOG S: -4.78
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 3