2-(4-{[4-(cyclopentyloxy)phenyl]methyl}piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 765705
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(N2CCN(Cc3ccc(OC4CCCC4)cc3)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C22H26N4O/c23-16-19-4-3-11-24-22(19)26-14-12-25(13-15-26)17-18-7-9-21(10-8-18)27-20-5-1-2-6-20/h3-4,7-11,20H,1-2,5-6,12-15,17H2
• InChIKey: YHERZCOSAKBSBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(cyclopentyloxy)phenyl]methyl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{[4-(cyclopentyloxy)phenyl]methyl}piperazin-1-yl)pyridine-3-carbonitrile
• 别名: 2-{4-[4-(cyclopentyloxy)benzyl]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): 2.5277565
• LogD (pH = 7.4): 3.9232042
• Log P: 4.082794
• 摩尔折射率: 107.9039 cm^3
• 极化性: 41.16037 Å^3
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.99
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 5