N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 403603
• 分子式: C23H26FN5O2
• 平均质量: 423.4832432
• 单一同位素质量: 423.20705332
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N(CCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCc1nc2c([nH]1)cccc2)C)Cc1ccccc1F
• InChI: InChI=1S/C23H26FN5O2/c1-28(12-10-21-26-18-8-4-5-9-19(18)27-21)22(30)14-20-23(31)25-11-13-29(20)15-16-6-2-3-7-17(16)24/h2-9,20H,10-15H2,1H3,(H,25,31)(H,26,27)
• InChIKey: KKJUXOLBCMDJQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.797831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0060486
• LogD (pH = 7.4): 1.6555972
• Log P: 1.6688087
• 摩尔折射率: 115.346 cm^3
• 极化性: 45.51603 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -2.25
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7