4-methoxy-6-[3-(2-methoxybenzoyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 326204
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(c2cc(ncn2)OC)CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ncnc(c1)N1CCCC(C1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C18H21N3O3/c1-23-15-8-4-3-7-14(15)18(22)13-6-5-9-21(11-13)16-10-17(24-2)20-12-19-16/h3-4,7-8,10,12-13H,5-6,9,11H2,1-2H3
• InChIKey: QXSDINWUXWXPIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-[3-(2-methoxybenzoyl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-methoxy-6-[3-(2-methoxybenzoyl)piperidin-1-yl]pyrimidine
• 别名: (2-methoxyphenyl)[1-(6-methoxypyrimidin-4-yl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 15.796741
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9232643
• LogD (pH = 7.4): 3.0133278
• Log P: 3.014609
• 摩尔折射率: 92.7493 cm^3
• 极化性: 34.68931 Å^3
• 极化表面积: 64.55 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: 0
• Log P: 2.97
• LOG S: -4.12
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5