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

• ChemBase编号: 460173
• 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)NCc1c(OC)cccc1)Cc1c(F)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CC1C(=O)NCCN1Cc1ccccc1F
• InChI: InChI=1S/C21H24FN3O3/c1-28-19-9-5-3-6-15(19)13-24-20(26)12-18-21(27)23-10-11-25(18)14-16-7-2-4-8-17(16)22/h2-9,18H,10-14H2,1H3,(H,23,27)(H,24,26)
• InChIKey: BNMTUUGTMFAYIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.261451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2922444
• LogD (pH = 7.4): 1.6828595
• Log P: 1.691024
• 摩尔折射率: 103.9756 cm^3
• 极化性: 40.05682 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: 2.88
• LOG S: -2.06
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6