5-acetyl-6-methyl-3-[2-(2-phenylethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 316103
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(C(=O)N2C(CCc3ccccc3)CCCC2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: CC(=O)c1cc(c(=O)[nH]c1C)C(=O)N1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-15-19(16(2)25)14-20(21(26)23-15)22(27)24-13-7-6-10-18(24)12-11-17-8-4-3-5-9-17/h3-5,8-9,14,18H,6-7,10-13H2,1-2H3,(H,23,26)
• InChIKey: FQXHNLOWUSRXJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.188872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5790942
• LogD (pH = 7.4): 2.5784776
• Log P: 2.5791028
• 摩尔折射率: 106.8854 cm^3
• 极化性: 40.34152 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.73
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 5