3-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-5-fluorobenzonitrile

• ChemBase编号: 347034
• 分子式: C17H14ClFN4O
• 平均质量: 344.7706632
• 单一同位素质量: 344.08401699
• SMILES: C(=O)(c1cc(C#N)cc(c1)F)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C17H14ClFN4O/c18-14-1-2-16(21-11-14)22-3-5-23(6-4-22)17(24)13-7-12(10-20)8-15(19)9-13/h1-2,7-9,11H,3-6H2
• InChIKey: CLEWXRLBNDGBDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-5-fluorobenzonitrile
• IUPAC传统名: 3-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-5-fluorobenzonitrile
• 别名: 3-{[4-(5-chloro-2-pyridinyl)-1-piperazinyl]carbonyl}-5-fluorobenzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9568944
• LogD (pH = 7.4): 2.9886842
• Log P: 2.989106
• 摩尔折射率: 90.3778 cm^3
• 极化性: 33.07656 Å^3
• 极化表面积: 60.23 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: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.12
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2