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

• ChemBase编号: 537376
• 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)NCc1c(cc(cc1)F)F)Cc1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCc1ccc(cc1F)F
• InChI: InChI=1S/C21H23F2N3O2/c1-14-4-2-3-5-16(14)13-26-9-8-24-21(28)19(26)11-20(27)25-12-15-6-7-17(22)10-18(15)23/h2-7,10,19H,8-9,11-13H2,1H3,(H,24,28)(H,25,27)
• InChIKey: HKALCILHYUTGHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-difluorophenyl)methyl]-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(2,4-difluorophenyl)methyl]-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(2,4-difluorobenzyl)-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.126012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1685044
• LogD (pH = 7.4): 2.4035478
• Log P: 2.5048187
• 摩尔折射率: 102.77 cm^3
• 极化性: 38.987827 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: 3.56
• LOG S: -2.94
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6