2-[(2-methoxyphenyl)methyl]-6-(1-methylpiperidin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 850336
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(nc([nH]c(=O)c1)Cc1c(OC)cccc1)C1CN(CCC1)C
• Canonical SMILES: COc1ccccc1Cc1nc(cc(=O)[nH]1)C1CCCN(C1)C
• InChI: InChI=1S/C18H23N3O2/c1-21-9-5-7-14(12-21)15-11-18(22)20-17(19-15)10-13-6-3-4-8-16(13)23-2/h3-4,6,8,11,14H,5,7,9-10,12H2,1-2H3,(H,19,20,22)
• InChIKey: FFAMJHSWIUXPMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methoxyphenyl)methyl]-6-(1-methylpiperidin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[(2-methoxyphenyl)methyl]-6-(1-methylpiperidin-3-yl)-3H-pyrimidin-4-one
• 别名: 2-(2-methoxybenzyl)-6-(1-methylpiperidin-3-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.314608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4413106
• LogD (pH = 7.4): 0.27473876
• Log P: 1.2085685
• 摩尔折射率: 91.7756 cm^3
• 极化性: 34.863346 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.62
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4