2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylpropyl)acetamide

• ChemBase编号: 858761
• 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)NCC(C)C)Cc1cc(c(cc1)F)F
• Canonical SMILES: CC(CNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C17H23F2N3O2/c1-11(2)9-21-16(23)8-15-17(24)20-5-6-22(15)10-12-3-4-13(18)14(19)7-12/h3-4,7,11,15H,5-6,8-10H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: TXYKKSZTNXJAHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylpropyl)acetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-isobutylacetamide

理论计算性质

JChem

• Acid pKa: 12.874096
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3359258
• LogD (pH = 7.4): 1.5085069
• Log P: 1.5112273
• 摩尔折射率: 86.8604 cm^3
• 极化性: 33.205124 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.31
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6