2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 676479
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C23H30N2O3/c1-14-9-19(10-15(2)23(14)28-5)22(27)18-7-6-8-25(12-18)13-20-17(4)21(26)16(3)11-24-20/h9-11,18H,6-8,12-13H2,1-5H3,(H,24,26)
• InChIKey: AFTSPVBICPEPCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-3,5-dimethylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.83736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0501957
• LogD (pH = 7.4): 3.5568736
• Log P: 3.7811906
• 摩尔折射率: 114.0108 cm^3
• 极化性: 43.004745 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.24
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5