2-(3,4-dichlorophenyl)-6-(1-methylpiperidin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 746675
• 分子式: C16H17Cl2N3O
• 平均质量: 338.23168
• 单一同位素质量: 337.07486754
• SMILES: n1c([nH]c(=O)cc1C1CN(CCC1)C)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: CN1CCCC(C1)c1cc(=O)[nH]c(n1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H17Cl2N3O/c1-21-6-2-3-11(9-21)14-8-15(22)20-16(19-14)10-4-5-12(17)13(18)7-10/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,19,20,22)
• InChIKey: UDFTUGITYZYFBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-6-(1-methylpiperidin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3,4-dichlorophenyl)-6-(1-methylpiperidin-3-yl)-3H-pyrimidin-4-one
• 别名: 2-(3,4-dichlorophenyl)-6-(1-methylpiperidin-3-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.288121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.031424284
• LogD (pH = 7.4): 1.6737746
• Log P: 2.3354425
• 摩尔折射率: 90.8706 cm^3
• 极化性: 34.28312 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.17
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2