N-(2,6-difluorophenyl)-4-[(2,2-dimethylpiperazin-1-yl)methyl]benzamide

• ChemBase编号: 513122
• 分子式: C20H23F2N3O
• 平均质量: 359.4129264
• 单一同位素质量: 359.18091881
• SMILES: N(c1c(F)cccc1F)C(=O)c1ccc(CN2C(CNCC2)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCNCC1(C)C)Nc1c(F)cccc1F
• InChI: InChI=1S/C20H23F2N3O/c1-20(2)13-23-10-11-25(20)12-14-6-8-15(9-7-14)19(26)24-18-16(21)4-3-5-17(18)22/h3-9,23H,10-13H2,1-2H3,(H,24,26)
• InChIKey: BVPCOEPVTRHFKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-difluorophenyl)-4-[(2,2-dimethylpiperazin-1-yl)methyl]benzamide
• IUPAC传统名: N-(2,6-difluorophenyl)-4-[(2,2-dimethylpiperazin-1-yl)methyl]benzamide
• 别名: N-(2,6-difluorophenyl)-4-[(2,2-dimethylpiperazin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.983349
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.119148776
• LogD (pH = 7.4): 1.3221925
• Log P: 3.276164
• 摩尔折射率: 100.3794 cm^3
• 极化性: 37.46634 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.26
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4