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

• ChemBase编号: 629727
• 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)NCc1ccccc1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1ccccc1
• InChI: InChI=1S/C21H24FN3O3/c1-28-17-8-7-16(18(22)11-17)14-25-10-9-23-21(27)19(25)12-20(26)24-13-15-5-3-2-4-6-15/h2-8,11,19H,9-10,12-14H2,1H3,(H,23,27)(H,24,26)
• InChIKey: YWPITIJWOFPWJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.25887
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4562896
• LogD (pH = 7.4): 1.6871161
• Log P: 1.691024
• 摩尔折射率: 103.9756 cm^3
• 极化性: 40.056747 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: 3.02
• LOG S: -1.9
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6