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

• ChemBase编号: 364598
• 分子式: C16H21F2N3O2
• 平均质量: 325.3536464
• 单一同位素质量: 325.16018337
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC)Cc1cc(c(cc1)F)F
• Canonical SMILES: CCCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H21F2N3O2/c1-2-5-19-15(22)9-14-16(23)20-6-7-21(14)10-11-3-4-12(17)13(18)8-11/h3-4,8,14H,2,5-7,9-10H2,1H3,(H,19,22)(H,20,23)
• InChIKey: VCFFBHNXUBIHSO-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-propylacetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-propylacetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 12.796063
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9709518
• LogD (pH = 7.4): 1.1435319
• Log P: 1.1462544
• 摩尔折射率: 82.3888 cm^3
• 极化性: 31.379856 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: 0.39
• LOG S: -1.91
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6