4-{[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl}benzonitrile

• ChemBase编号: 447475
• 分子式: C22H26N2O
• 平均质量: 334.45464
• 单一同位素质量: 334.20451346
• SMILES: N#Cc1ccc(CN2CCC(CC2)C(CCc2ccccc2)O)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCC(CC1)C(CCc1ccccc1)O
• InChI: InChI=1S/C22H26N2O/c23-16-19-6-8-20(9-7-19)17-24-14-12-21(13-15-24)22(25)11-10-18-4-2-1-3-5-18/h1-9,21-22,25H,10-15,17H2
• InChIKey: QIJJCISXLLSIJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl}benzonitrile
• 别名: 4-{[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.935266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2974572
• LogD (pH = 7.4): 3.0649896
• Log P: 4.0668693
• 摩尔折射率: 102.5034 cm^3
• 极化性: 39.70362 Å^3
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -3.83
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 6