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

• ChemBase编号: 749158
• 分子式: C17H23F2N3O2
• 平均质量: 339.3802264
• 单一同位素质量: 339.17583343
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N(CCC)C
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C17H23F2N3O2/c1-3-7-21(2)16(23)10-15-17(24)20-6-8-22(15)11-12-4-5-13(18)14(19)9-12/h4-5,9,15H,3,6-8,10-11H2,1-2H3,(H,20,24)
• InChIKey: CYLNDTJIOBWPRK-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-methyl-N-propylacetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-propylacetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-propylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1695166
• LogD (pH = 7.4): 1.3667245
• Log P: 1.3699305
• 摩尔折射率: 87.2855 cm^3
• 极化性: 33.205124 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• Acid pKa: 12.886885
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.26
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6