2-[(2,6-dichlorophenyl)methyl]-6-(piperidin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 315338
• 分子式: C16H17Cl2N3O
• 平均质量: 338.23168
• 单一同位素质量: 337.07486754
• SMILES: n1c(cc(=O)[nH]c1Cc1c(Cl)cccc1Cl)C1CNCCC1
• Canonical SMILES: Clc1cccc(c1Cc1nc(cc(=O)[nH]1)C1CCCNC1)Cl
• InChI: InChI=1S/C16H17Cl2N3O/c17-12-4-1-5-13(18)11(12)7-15-20-14(8-16(22)21-15)10-3-2-6-19-9-10/h1,4-5,8,10,19H,2-3,6-7,9H2,(H,20,21,22)
• InChIKey: BSZOBNPSOYYZNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-6-(piperidin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-6-(piperidin-3-yl)-3H-pyrimidin-4-one
• 别名: 2-(2,6-dichlorobenzyl)-6-piperidin-3-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.641974
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.65074515
• LogD (pH = 7.4): 0.41341364
• Log P: 1.4970615
• 摩尔折射率: 89.6273 cm^3
• 极化性: 34.26974 Å^3
• 极化表面积: 53.49 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: 2
• Log P: 2.56
• LOG S: -3.85
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3