2-(3-phenylpropyl)-6-(piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 790371
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1c(cc(=O)[nH]c1CCCc1ccccc1)C1CCNCC1
• Canonical SMILES: O=c1[nH]c(CCCc2ccccc2)nc(c1)C1CCNCC1
• InChI: InChI=1S/C18H23N3O/c22-18-13-16(15-9-11-19-12-10-15)20-17(21-18)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,13,15,19H,4,7-12H2,(H,20,21,22)
• InChIKey: XPJKYJZVYXCOLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenylpropyl)-6-(piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-phenylpropyl)-6-(piperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 2-(3-phenylpropyl)-6-piperidin-4-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.190487
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0479681
• LogD (pH = 7.4): -0.25744197
• Log P: 1.3444378
• 摩尔折射率: 89.3185 cm^3
• 极化性: 34.12119 Å^3
• 极化表面积: 53.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -2.98
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5