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

• ChemBase编号: 614689
• 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)NCc1ccc(F)cc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C21H24FN3O3/c1-28-19-5-3-2-4-16(19)14-25-11-10-23-21(27)18(25)12-20(26)24-13-15-6-8-17(22)9-7-15/h2-9,18H,10-14H2,1H3,(H,23,27)(H,24,26)
• InChIKey: FEUDBVFPQIYQNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.605068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0238459
• LogD (pH = 7.4): 1.6714959
• Log P: 1.691024
• 摩尔折射率: 103.9756 cm^3
• 极化性: 40.05696 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: -1.62
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6