1-ethyl-6-methyl-3-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 500362
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C23H30N2O2/c1-4-25-18(3)11-14-21(23(25)27)22(26)24-15-7-9-19(16-24)12-13-20-10-6-5-8-17(20)2/h5-6,8,10-11,14,19H,4,7,9,12-13,15-16H2,1-3H3
• InChIKey: PPWGUGSYKQDCOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.778772
• LogD (pH = 7.4): 3.7787728
• Log P: 3.7787728
• 摩尔折射率: 112.1514 cm^3
• 极化性: 41.963493 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.93
• LOG S: -5.23
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5