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

• ChemBase编号: 720961
• 分子式: C21H23F2N3O2
• 平均质量: 387.4230264
• 单一同位素质量: 387.17583343
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccccc1)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCCc1ccccc1
• InChI: InChI=1S/C21H23F2N3O2/c22-17-8-4-7-16(20(17)23)14-26-12-11-25-21(28)18(26)13-19(27)24-10-9-15-5-2-1-3-6-15/h1-8,18H,9-14H2,(H,24,27)(H,25,28)
• InChIKey: SYVZQYOCUHQOFQ-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-(2-phenylethyl)acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-phenylethyl)acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.822423
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1566553
• LogD (pH = 7.4): 2.2782578
• Log P: 2.2800584
• 摩尔折射率: 102.4838 cm^3
• 极化性: 39.0619 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -2.71
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7