6-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 617439
• 分子式: C21H24FN5
• 平均质量: 365.4471632
• 单一同位素质量: 365.20157401
• SMILES: N1(c2ncc(C#N)cc2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FN5/c22-18-4-6-19(7-5-18)25-10-12-26(13-11-25)20-2-1-9-27(16-20)21-8-3-17(14-23)15-24-21/h3-8,15,20H,1-2,9-13,16H2
• InChIKey: RXGZGDJBHASLAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 6-{3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1718955
• LogD (pH = 7.4): 2.9401758
• Log P: 3.6793218
• 摩尔折射率: 106.3601 cm^3
• 极化性: 39.43017 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.92
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3