1-ethyl-3-[2-(4-fluorophenyl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 330227
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O2/c1-3-22-14(2)7-12-17(19(22)24)20(25)23-13-5-4-6-18(23)15-8-10-16(21)11-9-15/h7-12,18H,3-6,13H2,1-2H3
• InChIKey: IUZLGPSHLVJDBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8043787
• LogD (pH = 7.4): 2.8043795
• Log P: 2.8043795
• 摩尔折射率: 97.8408 cm^3
• 极化性: 36.244064 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.98
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3