6-{4-[1-(2-methylphenyl)piperidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 693361
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: N1(c2ncc(C#N)cc2)CCN(C2CCN(c3c(C)cccc3)CC2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H27N5/c1-18-4-2-3-5-21(18)26-10-8-20(9-11-26)25-12-14-27(15-13-25)22-7-6-19(16-23)17-24-22/h2-7,17,20H,8-15H2,1H3
• InChIKey: BMNSNRDRTDPIFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(2-methylphenyl)piperidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[1-(2-methylphenyl)piperidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 6-{4-[1-(2-methylphenyl)piperidin-4-yl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0205643
• LogD (pH = 7.4): 2.805047
• Log P: 3.5926383
• 摩尔折射率: 111.4057 cm^3
• 极化性: 41.55584 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: 2.79
• LOG S: -3.48
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3