N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 367171
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(Cc1ccc(F)cc1)(C)C)Cc1cocc1
• Canonical SMILES: O=C(NC(Cc1ccc(cc1)F)(C)C)CC1C(=O)NCCN1Cc1cocc1
• InChI: InChI=1S/C21H26FN3O3/c1-21(2,12-15-3-5-17(22)6-4-15)24-19(26)11-18-20(27)23-8-9-25(18)13-16-7-10-28-14-16/h3-7,10,14,18H,8-9,11-13H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: YIMHMYJRRJSSMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[2-(4-fluorophenyl)-1,1-dimethylethyl]-2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.665712
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5001559
• LogD (pH = 7.4): 1.9640354
• Log P: 1.9747536
• 摩尔折射率: 103.8378 cm^3
• 极化性: 39.944485 Å^3
• 极化表面积: 74.58 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: 2
• Log P: 1.4
• LOG S: -3.22
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7