N-butyl-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 735995
• 分子式: C17H23F2N3O2
• 平均质量: 339.3802264
• 单一同位素质量: 339.17583343
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC)Cc1c(c(F)ccc1)F
• Canonical SMILES: CCCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F
• InChI: InChI=1S/C17H23F2N3O2/c1-2-3-7-20-15(23)10-14-17(24)21-8-9-22(14)11-12-5-4-6-13(18)16(12)19/h4-6,14H,2-3,7-11H2,1H3,(H,20,23)(H,21,24)
• InChIKey: IDIFWZBQRYTMOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-butyl-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-butyl-2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.874699
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4674203
• LogD (pH = 7.4): 1.5890231
• Log P: 1.590823
• 摩尔折射率: 86.9898 cm^3
• 极化性: 33.204983 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.46
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7