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

• ChemBase编号: 429845
• 分子式: C21H24F2N4O2
• 平均质量: 402.4376664
• 单一同位素质量: 402.18673247
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)Cc1ccncc1
• InChI: InChI=1S/C21H24F2N4O2/c1-2-26(13-15-5-7-24-8-6-15)20(28)12-19-21(29)25-9-10-27(19)14-16-3-4-17(22)18(23)11-16/h3-8,11,19H,2,9-10,12-14H2,1H3,(H,25,29)
• InChIKey: VVDVOVLARAJGHX-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-ethyl-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-ethyl-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.765252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0583062
• LogD (pH = 7.4): 1.3496574
• Log P: 1.3542088
• 摩尔折射率: 105.2172 cm^3
• 极化性: 40.0283 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -1.54
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6