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

• ChemBase编号: 461616
• 分子式: C23H27ClFN3O2
• 平均质量: 431.9307832
• 单一同位素质量: 431.17758302
• SMILES: C(C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C23H27ClFN3O2/c1-3-16-4-6-17(7-5-16)14-27(2)22(29)13-21-23(30)26-10-11-28(21)15-18-8-9-19(24)20(25)12-18/h4-9,12,21H,3,10-11,13-15H2,1-2H3,(H,26,30)
• InChIKey: WTGLYITXMIPIIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.91293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4837308
• LogD (pH = 7.4): 3.632137
• Log P: 3.634406
• 摩尔折射率: 116.8561 cm^3
• 极化性: 44.87639 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.89
• LOG S: -2.76
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6