5-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 595792
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C25H27N3O2/c1-18-22(24(30)27-19(2)26-18)16-23(29)28-15-9-14-25(17-28,20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13H,9,14-17H2,1-2H3,(H,26,27,30)
• InChIKey: JVQKKZNLXDTWKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• 极化性: 45.309994 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.21718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7141302
• LogD (pH = 7.4): 2.7084107
• Log P: 2.7142234
• 摩尔折射率: 129.104 cm^3

Provided by Chembridge

• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.9