5-(3,3-diphenylpiperidine-1-carbonyl)-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 672201
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-17-24-15-20(21(27)25-17)22(28)26-14-8-13-23(16-26,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,15H,8,13-14,16H2,1H3,(H,24,25,27)
• InChIKey: OOSRPDLYMMHDEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,3-diphenylpiperidine-1-carbonyl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(3,3-diphenylpiperidine-1-carbonyl)-2-methyl-3H-pyrimidin-4-one
• 别名: 5-[(3,3-diphenylpiperidin-1-yl)carbonyl]-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.010814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.579394
• LogD (pH = 7.4): 2.5702157
• Log P: 2.5795164
• 摩尔折射率: 118.7357 cm^3
• 极化性: 41.623077 Å^3
• 极化表面积: 61.77 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: 2.37
• LOG S: -5.64
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3