2-(1-phenylcyclohexyl)-6-(piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 377790
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(nc(cc(=O)[nH]1)C1CCNCC1)C1(c2ccccc2)CCCCC1
• Canonical SMILES: O=c1cc(nc([nH]1)C1(CCCCC1)c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H27N3O/c25-19-15-18(16-9-13-22-14-10-16)23-20(24-19)21(11-5-2-6-12-21)17-7-3-1-4-8-17/h1,3-4,7-8,15-16,22H,2,5-6,9-14H2,(H,23,24,25)
• InChIKey: LMVQHQDKHHGLDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.095341
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.03479328
• LogD (pH = 7.4): 0.8561282
• Log P: 2.3928807
• 摩尔折射率: 101.1928 cm^3
• 极化性: 38.99552 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: 3.09
• LOG S: -4.3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3