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

• ChemBase编号: 437651
• 分子式: C21H22ClF2N3O2
• 平均质量: 421.8680864
• 单一同位素质量: 421.13686108
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N(Cc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C21H22ClF2N3O2/c1-26(12-14-2-5-16(23)6-3-14)20(28)11-19-21(29)25-8-9-27(19)13-15-4-7-17(24)10-18(15)22/h2-7,10,19H,8-9,11-13H2,1H3,(H,25,29)
• InChIKey: AHRUNYPWLJYENV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.481865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.666101
• LogD (pH = 7.4): 2.8167949
• Log P: 2.819118
• 摩尔折射率: 107.4303 cm^3
• 极化性: 40.989796 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -1.89
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6