N-(1H-1,3-benzodiazol-2-ylmethyl)-2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 457139
• 分子式: C22H23ClFN5O2
• 平均质量: 443.9017232
• 单一同位素质量: 443.1524309
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)CC1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1CCNC(=O)C1CC(=O)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H23ClFN5O2/c1-28(13-20-26-17-4-2-3-5-18(17)27-20)21(30)11-19-22(31)25-8-9-29(19)12-14-6-7-15(24)10-16(14)23/h2-7,10,19H,8-9,11-13H2,1H3,(H,25,31)(H,26,27)
• InChIKey: SHNZUMPJXITYRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.448458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7632003
• LogD (pH = 7.4): 2.031747
• Log P: 2.0358405
• 摩尔折射率: 115.4514 cm^3
• 极化性: 45.570942 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: 3.29
• LOG S: -1.92
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6