5-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 792545
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccc1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H23N3O3/c1-13-17(20(26)22-14(2)21-13)11-18(24)23-10-6-9-16(12-23)19(25)15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-12H2,1-2H3,(H,21,22,26)
• InChIKey: DCGJMFLCDIVWMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-[2-(3-benzoyl-1-piperidinyl)-2-oxoethyl]-2,6-dimethyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8364477
• LogD (pH = 7.4): 0.83072025
• Log P: 0.83653283
• 摩尔折射率: 99.4529 cm^3
• 极化性: 37.61655 Å^3
• 极化表面积: 78.84 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: 1.83
• LOG S: -3.34
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 4