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

• ChemBase编号: 350451
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: C(C(=O)N(Cc1ccc(F)cc1)C(C)C)C1N(Cc2cocc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)Cc1ccc(cc1)F)Cc1cocc1
• InChI: InChI=1S/C21H26FN3O3/c1-15(2)25(13-16-3-5-18(22)6-4-16)20(26)11-19-21(27)23-8-9-24(19)12-17-7-10-28-14-17/h3-7,10,14-15,19H,8-9,11-13H2,1-2H3,(H,23,27)
• InChIKey: BSYFXBUCVVIAPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-isopropylacetamide
• 别名: N-(4-fluorobenzyl)-2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 13.465992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4619908
• LogD (pH = 7.4): 1.973361
• Log P: 1.9859998
• 摩尔折射率: 104.0899 cm^3
• 极化性: 39.942554 Å^3
• 极化表面积: 65.79 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: 1.11
• LOG S: -2.97
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7