1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 334605
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: C1(C(=O)N2CCN(CCn3ncnc3)CC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1(CC1)c1ccc(cc1)F)N1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C18H22FN5O/c19-16-3-1-15(2-4-16)18(5-6-18)17(25)23-10-7-22(8-11-23)9-12-24-14-20-13-21-24/h1-4,13-14H,5-12H2
• InChIKey: DCYUWCBDOGACIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43874672
• LogD (pH = 7.4): 1.3749695
• Log P: 1.4195611
• 摩尔折射率: 104.6875 cm^3
• 极化性: 35.14853 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.46
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5