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

• ChemBase编号: 529579
• 分子式: C22H23F2N3O2
• 平均质量: 399.4337264
• 单一同位素质量: 399.17583343
• SMILES: C1(NC(=O)CC2N(Cc3c(c(F)ccc3)F)CCNC2=O)(CC1)c1ccccc1
• Canonical SMILES: O=C(NC1(CC1)c1ccccc1)CC1C(=O)NCCN1Cc1cccc(c1F)F
• InChI: InChI=1S/C22H23F2N3O2/c23-17-8-4-5-15(20(17)24)14-27-12-11-25-21(29)18(27)13-19(28)26-22(9-10-22)16-6-2-1-3-7-16/h1-8,18H,9-14H2,(H,25,29)(H,26,28)
• InChIKey: RVJYFOSSVOHXNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.480467
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2725785
• LogD (pH = 7.4): 2.3791795
• Log P: 2.3807304
• 摩尔折射率: 104.8296 cm^3
• 极化性: 40.175087 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: 3.38
• LOG S: -2.78
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6