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

• ChemBase编号: 733055
• 分子式: C23H28FN3O3
• 平均质量: 413.4851232
• 单一同位素质量: 413.21146999
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(c(cc1)C)F)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C23H28FN3O3/c1-15-4-5-17(11-19(15)24)13-26-22(28)12-20-23(29)25-8-9-27(20)14-18-6-7-21(30-3)16(2)10-18/h4-7,10-11,20H,8-9,12-14H2,1-3H3,(H,25,29)(H,26,28)
• InChIKey: ZRZNMWYYQMTWIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.366498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8397366
• LogD (pH = 7.4): 2.6833405
• Log P: 2.7178667
• 摩尔折射率: 114.058 cm^3
• 极化性: 43.5811 Å^3
• 极化表面积: 70.67 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: 3.88
• LOG S: -3.02
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6