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

• ChemBase编号: 666139
• 分子式: C22H25F2N3O2
• 平均质量: 401.4496064
• 单一同位素质量: 401.1914835
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1ccccc1)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCCCc1ccccc1
• InChI: InChI=1S/C22H25F2N3O2/c23-18-10-4-9-17(21(18)24)15-27-13-12-26-22(29)19(27)14-20(28)25-11-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-10,19H,5,8,11-15H2,(H,25,28)(H,26,29)
• InChIKey: SJFZOHVPHDCABY-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-(3-phenylpropyl)acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-phenylpropyl)acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-(3-phenylpropyl)acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.7228258
• Log P: 2.724627
• 摩尔折射率: 107.0848 cm^3
• 极化性: 40.89493 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.787795
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6012235

Provided by Chembridge

• Log P: 3.59
• LOG S: -3.1
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 2