2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylacetamide

• ChemBase编号: 587238
• 分子式: C22H22F3N5O2
• 平均质量: 445.4375896
• 单一同位素质量: 445.17255963
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)CC1N(Cc2c(c(F)ccc2)F)CCNC1=O)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F)C
• InChI: InChI=1S/C22H22F3N5O2/c1-29(12-19-27-16-6-5-14(23)9-17(16)28-19)20(31)10-18-22(32)26-7-8-30(18)11-13-3-2-4-15(24)21(13)25/h2-6,9,18H,7-8,10-12H2,1H3,(H,26,32)(H,27,28)
• InChIKey: MJMYVMVVFIZSMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methylacetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.059827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4246199
• LogD (pH = 7.4): 1.7127029
• Log P: 1.7171998
• 摩尔折射率: 111.0794 cm^3
• 极化性: 43.0962 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -1.88
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6