2-(4-fluorophenoxy)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 700969
• 分子式: C16H20FN5O2
• 平均质量: 333.3607032
• 单一同位素质量: 333.16010313
• SMILES: n1cnn(c1)CCN1CCN(C(=O)COc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1ncnc1)COc1ccc(cc1)F
• InChI: InChI=1S/C16H20FN5O2/c17-14-1-3-15(4-2-14)24-11-16(23)21-8-5-20(6-9-21)7-10-22-13-18-12-19-22/h1-4,12-13H,5-11H2
• InChIKey: INGAZZYSFHBMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxy)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-fluorophenoxy)-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethanone
• 别名: 1-[(4-fluorophenoxy)acetyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• Acid pKa: 16.56308
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.50479394
• LogD (pH = 7.4): 0.42325082
• Log P: 0.4668502
• 摩尔折射率: 98.6544 cm^3
• 极化性: 32.918007 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.21
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6