2-{[4-(oxan-4-yl)piperazin-1-yl]methyl}benzonitrile

• ChemBase编号: 751368
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: N1(C2CCOCC2)CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C17H23N3O/c18-13-15-3-1-2-4-16(15)14-19-7-9-20(10-8-19)17-5-11-21-12-6-17/h1-4,17H,5-12,14H2
• InChIKey: KYNUURPETZOYSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(oxan-4-yl)piperazin-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[4-(oxan-4-yl)piperazin-1-yl]methyl}benzonitrile
• 别名: 2-{[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5029857
• LogD (pH = 7.4): 0.17534904
• Log P: 1.5790445
• 摩尔折射率: 84.8479 cm^3
• 极化性: 32.86551 Å^3
• 极化表面积: 39.5 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.43
• 极化表面积: 39.5 Å^2
• 可自由旋转的化学键: 3