4-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 458694
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCN(C(=O)N(C)C)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)N1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C19H26FN3O2/c1-18(2)13-19(18,14-5-7-15(20)8-6-14)16(24)22-9-11-23(12-10-22)17(25)21(3)4/h5-8H,9-13H2,1-4H3
• InChIKey: FPGBUNVVDREPAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-N,N-dimethyl-1-piperazinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8042668
• LogD (pH = 7.4): 1.8042669
• Log P: 1.8042669
• 摩尔折射率: 94.286 cm^3
• 极化性: 36.047276 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.91
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2