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

• ChemBase编号: 373208
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N(Cc1ccc(F)cc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccc(cc1)F)C)Cc1ccccc1C
• InChI: InChI=1S/C22H26FN3O2/c1-16-5-3-4-6-18(16)15-26-12-11-24-22(28)20(26)13-21(27)25(2)14-17-7-9-19(23)10-8-17/h3-10,20H,11-15H2,1-2H3,(H,24,28)
• InChIKey: BCLVMAAPWGACTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.6
• LOG S: -1.33
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 107.4503 cm^3
• 极化性: 41.12532 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
• Acid pKa: 13.90288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1781696
• LogD (pH = 7.4): 2.4679537
• Log P: 2.5857928