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

• ChemBase编号: 836600
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: N1(c2c(C#N)cccn2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: N#Cc1cccnc1N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H27N5/c1-18-6-2-3-9-21(18)26-14-12-25(13-15-26)20-8-5-11-27(17-20)22-19(16-23)7-4-10-24-22/h2-4,6-7,9-10,20H,5,8,11-15,17H2,1H3
• InChIKey: BJMIHGWNTKYARN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{3-[4-(2-methylphenyl)-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): 1.6727644
• LogD (pH = 7.4): 3.4240553
• Log P: 4.050041
• 摩尔折射率: 111.1849 cm^3
• 极化性: 41.557755 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: 3.42
• LOG S: -4.01
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3