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

• ChemBase编号: 627206
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C20H23FN2O2/c1-22-12-3-5-18(19(22)24)20(25)23-13-2-4-16(14-23)7-6-15-8-10-17(21)11-9-15/h3,5,8-12,16H,2,4,6-7,13-14H2,1H3
• InChIKey: XOKSCZSUCLVGLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1-methylpyridin-2-one
• 别名: 3-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-1-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): 2.8491719
• LogD (pH = 7.4): 2.8491728
• Log P: 2.8491728
• 摩尔折射率: 96.7589 cm^3
• 极化性: 36.172386 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: 2.4
• LOG S: -3.75
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4