1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-N-(4-fluorophenyl)piperazine-2-carboxamide

• ChemBase编号: 702289
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: N1(C(C(=O)Nc2ccc(F)cc2)CNCC1)C(=O)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCNCC1C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN5O2/c1-2-17-22-9-11-24(17)10-7-18(26)25-12-8-21-13-16(25)19(27)23-15-5-3-14(20)4-6-15/h3-6,9,11,16,21H,2,7-8,10,12-13H2,1H3,(H,23,27)
• InChIKey: FBZOMHMMVWNOLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-N-(4-fluorophenyl)piperazine-2-carboxamide
• IUPAC传统名: 1-[3-(2-ethylimidazol-1-yl)propanoyl]-N-(4-fluorophenyl)piperazine-2-carboxamide
• 别名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-N-(4-fluorophenyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.384677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5777909
• LogD (pH = 7.4): 0.62502795
• Log P: 0.98847306
• 摩尔折射率: 100.4557 cm^3
• 极化性: 37.980366 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.93
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6