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

• ChemBase编号: 529315
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(OC)ccc1)Cc1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C21H24FN3O3/c1-28-18-7-3-4-15(11-18)13-24-20(26)12-19-21(27)23-8-9-25(19)14-16-5-2-6-17(22)10-16/h2-7,10-11,19H,8-9,12-14H2,1H3,(H,23,27)(H,24,26)
• InChIKey: UGHKITAQIJEDIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.88
• LOG S: -1.92
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.1742393
• LogD (pH = 7.4): 1.678674
• Log P: 1.691024
• 摩尔折射率: 103.9756 cm^3
• 极化性: 40.056744 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
• Acid pKa: 13.27885
• 质子受体: 4
• 质子供体: 2