1,5,6-trimethyl-3-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 516755
• 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(c(c1)C)C)C)C(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)C(=O)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C23H30N2O2/c1-16-8-5-6-10-20(16)12-11-19-9-7-13-25(15-19)23(27)21-14-17(2)18(3)24(4)22(21)26/h5-6,8,10,14,19H,7,9,11-13,15H2,1-4H3
• InChIKey: IAMOATSERGBDRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5,6-trimethyl-3-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1,5,6-trimethyl-3-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyridin-2-one
• 别名: 1,5,6-trimethyl-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): 3.665325
• LogD (pH = 7.4): 3.665326
• Log P: 3.665326
• 摩尔折射率: 111.6848 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.99
• LOG S: -5.28
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4