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

• ChemBase编号: 341958
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(cc(=O)[nH]c1COc1ccc(cc1)OC)C1CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1)OCc1nc(cc(=O)[nH]1)C1CCN(CC1)C
• InChI: InChI=1S/C18H23N3O3/c1-21-9-7-13(8-10-21)16-11-18(22)20-17(19-16)12-24-15-5-3-14(23-2)4-6-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,19,20,22)
• InChIKey: QDNANPUBRNNICN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.704516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0225096
• LogD (pH = 7.4): -0.44253376
• Log P: 0.623163
• 摩尔折射率: 93.1146 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: 0.96
• LOG S: -2.42
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5