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

• ChemBase编号: 420146
• 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(F)ccc1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C23H28FN3O3/c1-15-16(2)21(30-3)8-7-18(15)14-27-10-9-25-23(29)20(27)12-22(28)26-13-17-5-4-6-19(24)11-17/h4-8,11,20H,9-10,12-14H2,1-3H3,(H,25,29)(H,26,28)
• InChIKey: YIGRSYDHDSIDEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.410594
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6315159
• LogD (pH = 7.4): 2.660351
• Log P: 2.7178667
• 摩尔折射率: 114.058 cm^3
• 极化性: 43.579765 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: 3.78
• LOG S: -2.4
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6