1-[2-(2,4-difluorophenyl)pyridine-4-carbonyl]-4-methylpiperazine

• ChemBase编号: 859890
• 分子式: C17H17F2N3O
• 平均质量: 317.3331864
• 单一同位素质量: 317.13396862
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(c2c(cc(cc2)F)F)ncc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)c1ccc(cc1F)F
• InChI: InChI=1S/C17H17F2N3O/c1-21-6-8-22(9-7-21)17(23)12-4-5-20-16(10-12)14-3-2-13(18)11-15(14)19/h2-5,10-11H,6-9H2,1H3
• InChIKey: FABGFIPWOOMTKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,4-difluorophenyl)pyridine-4-carbonyl]-4-methylpiperazine
• IUPAC传统名: 1-[2-(2,4-difluorophenyl)pyridine-4-carbonyl]-4-methylpiperazine
• 别名: 1-[2-(2,4-difluorophenyl)isonicotinoyl]-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.94454604
• LogD (pH = 7.4): 2.1308317
• Log P: 2.2191648
• 摩尔折射率: 84.02 cm^3
• 极化性: 32.541786 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.77
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2