5,6-dimethyl-3-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 565334
• 分子式: C26H26N2O4
• 平均质量: 430.49564
• 单一同位素质量: 430.18925732
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(Oc4ccccc4)cc3)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C(c1ccc(cc1)Oc1ccccc1)C1CCCN(C1)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C26H26N2O4/c1-17-15-23(25(30)27-18(17)2)26(31)28-14-6-7-20(16-28)24(29)19-10-12-22(13-11-19)32-21-8-4-3-5-9-21/h3-5,8-13,15,20H,6-7,14,16H2,1-2H3,(H,27,30)
• InChIKey: DPCKMYBPLRRSMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-{[3-(4-phenoxybenzoyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.173491
• LogD (pH = 7.4): 3.1733968
• Log P: 3.173493
• 摩尔折射率: 124.1221 cm^3
• 极化性: 46.964706 Å^3
• 极化表面积: 75.71 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: 3.78
• LOG S: -5.78
• 极化表面积: 79.47 Å^2
• 可自由旋转的化学键: 5