2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(oxan-4-yl)acetamide

• ChemBase编号: 579641
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: C(C(=O)N(C1CCOCC1)C)C1N(Cc2c(F)cccc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C1CCOCC1)C)Cc1ccccc1F
• InChI: InChI=1S/C19H26FN3O3/c1-22(15-6-10-26-11-7-15)18(24)12-17-19(25)21-8-9-23(17)13-14-4-2-3-5-16(14)20/h2-5,15,17H,6-13H2,1H3,(H,21,25)
• InChIKey: TWHORTHDNSJUGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(oxan-4-yl)acetamide
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(oxan-4-yl)acetamide
• 别名: 2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.55661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09299695
• LogD (pH = 7.4): 0.30082163
• Log P: 0.3090843
• 摩尔折射率: 96.272 cm^3
• 极化性: 37.14837 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -0.91
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5