3-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-1,5,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 764097
• 分子式: C22H26F2N2O2
• 平均质量: 388.4508464
• 单一同位素质量: 388.19623452
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Fc1cc(CCC2CCCN(C2)C(=O)c2cc(C)c(n(c2=O)C)C)ccc1F
• InChI: InChI=1S/C22H26F2N2O2/c1-14-11-18(21(27)25(3)15(14)2)22(28)26-10-4-5-17(13-26)7-6-16-8-9-19(23)20(24)12-16/h8-9,11-12,17H,4-7,10,13H2,1-3H3
• InChIKey: CTFHGPPJGVIYHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4373074
• LogD (pH = 7.4): 3.4373088
• Log P: 3.4373088
• 摩尔折射率: 107.0764 cm^3
• 极化性: 39.544365 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: 3.54
• LOG S: -5.05
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4