2-(4-methoxyphenoxymethyl)-6-(1-methylpiperidin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 622712
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(nc([nH]c(=O)c1)COc1ccc(cc1)OC)C1CN(CCC1)C
• Canonical SMILES: COc1ccc(cc1)OCc1nc(cc(=O)[nH]1)C1CCCN(C1)C
• InChI: InChI=1S/C18H23N3O3/c1-21-9-3-4-13(11-21)16-10-18(22)20-17(19-16)12-24-15-7-5-14(23-2)6-8-15/h5-8,10,13H,3-4,9,11-12H2,1-2H3,(H,19,20,22)
• InChIKey: XVAIMLLJCVOURU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.148007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7562562
• LogD (pH = 7.4): -0.04312716
• Log P: 0.8123426
• 摩尔折射率: 93.0158 cm^3
• 极化性: 35.54589 Å^3
• 极化表面积: 63.16 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.55
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5