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

• ChemBase编号: 587088
• 分子式: C16H18ClN3O
• 平均质量: 303.78662
• 单一同位素质量: 303.11383989
• SMILES: n1c(cc(=O)[nH]c1Cc1cc(Cl)ccc1)C1CCNCC1
• Canonical SMILES: Clc1cccc(c1)Cc1nc(cc(=O)[nH]1)C1CCNCC1
• InChI: InChI=1S/C16H18ClN3O/c17-13-3-1-2-11(8-13)9-15-19-14(10-16(21)20-15)12-4-6-18-7-5-12/h1-3,8,10,12,18H,4-7,9H2,(H,19,20,21)
• InChIKey: VLBQMGSXXSMRBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.9254465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3232177
• LogD (pH = 7.4): -0.43714377
• Log P: 0.98207855
• 摩尔折射率: 84.9213 cm^3
• 极化性: 32.36891 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: 1.69
• LOG S: -2.86
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3