1-(4-methoxyphenyl)-4-[3-(pyrimidin-4-yl)piperidin-1-yl]butane-1,4-dione

• ChemBase编号: 365921
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)CC(c2ncncc2)CCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C20H23N3O3/c1-26-17-6-4-15(5-7-17)19(24)8-9-20(25)23-12-2-3-16(13-23)18-10-11-21-14-22-18/h4-7,10-11,14,16H,2-3,8-9,12-13H2,1H3
• InChIKey: OFHRYNMZWRKWJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-[3-(pyrimidin-4-yl)piperidin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-methoxyphenyl)-4-[3-(pyrimidin-4-yl)piperidin-1-yl]butane-1,4-dione
• 别名: 1-(4-methoxyphenyl)-4-oxo-4-(3-pyrimidin-4-ylpiperidin-1-yl)butan-1-one

理论计算性质

JChem

• Acid pKa: 15.144817
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4719368
• LogD (pH = 7.4): 1.4719634
• Log P: 1.4719638
• 摩尔折射率: 98.3309 cm^3
• 极化性: 37.76081 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.05
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6