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

• ChemBase编号: 381465
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(F)ccc1)Cc1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCc1cccc(c1)F
• InChI: InChI=1S/C21H24FN3O2/c1-15-5-2-3-7-17(15)14-25-10-9-23-21(27)19(25)12-20(26)24-13-16-6-4-8-18(22)11-16/h2-8,11,19H,9-10,12-14H2,1H3,(H,23,27)(H,24,26)
• InChIKey: PXOFMTUWAANGBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.578154
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9946476
• LogD (pH = 7.4): 2.253908
• Log P: 2.3621166
• 摩尔折射率: 102.5536 cm^3
• 极化性: 39.286564 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: 3.41
• LOG S: -2.0
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6