1-{1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl}piperidine-4-carbonitrile

• ChemBase编号: 480890
• 分子式: C23H26FN3
• 平均质量: 363.4710432
• 单一同位素质量: 363.21107607
• SMILES: N1(c2ccc(c3cc(F)ccc3)cc2)CCC(N2CCC(C#N)CC2)CC1
• Canonical SMILES: N#CC1CCN(CC1)C1CCN(CC1)c1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C23H26FN3/c24-21-3-1-2-20(16-21)19-4-6-22(7-5-19)27-14-10-23(11-15-27)26-12-8-18(17-25)9-13-26/h1-7,16,18,23H,8-15H2
• InChIKey: BDSNQNHNCHISKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl}piperidine-4-carbonitrile
• IUPAC传统名: 1-{1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl}piperidine-4-carbonitrile
• 别名: 1'-(3'-fluorobiphenyl-4-yl)-1,4'-bipiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9348866
• LogD (pH = 7.4): 2.612472
• Log P: 4.029083
• 摩尔折射率: 108.6515 cm^3
• 极化性: 42.251266 Å^3
• 极化表面积: 30.27 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: 2
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.37
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 3