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

• ChemBase编号: 716954
• 分子式: C22H25F2N3O2
• 平均质量: 401.4496064
• 单一同位素质量: 401.1914835
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCc1ccccc1)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H25F2N3O2/c1-26(11-9-16-5-3-2-4-6-16)21(28)14-20-22(29)25-10-12-27(20)15-17-7-8-18(23)19(24)13-17/h2-8,13,20H,9-12,14-15H2,1H3,(H,25,29)
• InChIKey: SLXVEEDNIXJBGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.898642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3033211
• LogD (pH = 7.4): 2.5005295
• Log P: 2.5037344
• 摩尔折射率: 107.3805 cm^3
• 极化性: 40.89491 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.6
• LOG S: -2.64
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7