1-{[3-(cyclopentyloxy)phenyl]methyl}piperidine-4-carbonitrile

• ChemBase编号: 481490
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: N#CC1CCN(Cc2cc(OC3CCCC3)ccc2)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C18H24N2O/c19-13-15-8-10-20(11-9-15)14-16-4-3-7-18(12-16)21-17-5-1-2-6-17/h3-4,7,12,15,17H,1-2,5-6,8-11,14H2
• InChIKey: WEEABHBCTLDWHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(cyclopentyloxy)phenyl]methyl}piperidine-4-carbonitrile
• IUPAC传统名: 1-{[3-(cyclopentyloxy)phenyl]methyl}piperidine-4-carbonitrile
• 别名: 1-[3-(cyclopentyloxy)benzyl]piperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0078381
• LogD (pH = 7.4): 2.7281454
• Log P: 3.2427328
• 摩尔折射率: 84.8383 cm^3
• 极化性: 33.019764 Å^3
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.08
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 4