5-[3-(4-tert-butylbenzoyl)piperidine-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 763731
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(C(C)(C)C)cc3)CCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)C1CCCN(C1)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C23H28N2O3/c1-15-12-20(26)19(13-24-15)22(28)25-11-5-6-17(14-25)21(27)16-7-9-18(10-8-16)23(2,3)4/h7-10,12-13,17H,5-6,11,14H2,1-4H3,(H,24,26)
• InChIKey: XCBABRPDFKMXSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-tert-butylbenzoyl)piperidine-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-[3-(4-tert-butylbenzoyl)piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one
• 别名: 5-{[3-(4-tert-butylbenzoyl)piperidin-1-yl]carbonyl}-2-methylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 12.12358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2317898
• LogD (pH = 7.4): 3.2317827
• Log P: 3.2317903
• 摩尔折射率: 111.8363 cm^3
• 极化性: 42.082996 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.96
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 4