N-(4-fluorophenyl)-1-(3-methylfuran-2-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 588053
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: N1(C(=O)c2c(cco2)C)C(C(=O)Nc2ccc(F)cc2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1occc1C)Nc1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3O3/c1-11-6-9-24-15(11)17(23)21-8-7-19-10-14(21)16(22)20-13-4-2-12(18)3-5-13/h2-6,9,14,19H,7-8,10H2,1H3,(H,20,22)
• InChIKey: VTMFSCRXJUDYRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-1-(3-methylfuran-2-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-(4-fluorophenyl)-1-(3-methylfuran-2-carbonyl)piperazine-2-carboxamide
• 别名: N-(4-fluorophenyl)-1-(3-methyl-2-furoyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.895632
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.004675673
• LogD (pH = 7.4): 1.409768
• Log P: 1.5759213
• 摩尔折射率: 87.4409 cm^3
• 极化性: 32.336086 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.11
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 3