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

• ChemBase编号: 848943
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N#CC1CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H26N2O/c1-18(2,21)10-7-15-3-5-17(6-4-15)14-20-11-8-16(13-19)9-12-20/h3-6,16,21H,7-12,14H2,1-2H3
• InChIKey: ZJWKJZHTKROBCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.070293926
• LogD (pH = 7.4): 1.8444288
• Log P: 2.7087338
• 摩尔折射率: 87.1908 cm^3
• 极化性: 33.617847 Å^3
• 极化表面积: 47.26 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.2
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 5