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

• ChemBase编号: 439636
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(CC(C#N)CCC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: N#CC1CCCN(C1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H26N2O/c1-18(2,21)10-9-15-5-7-16(8-6-15)13-20-11-3-4-17(12-19)14-20/h5-8,17,21H,3-4,9-11,13-14H2,1-2H3
• InChIKey: JICCCJHZQYINFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperidine-3-carbonitrile
• IUPAC传统名: 1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperidine-3-carbonitrile
• 别名: 1-[4-(3-hydroxy-3-methylbutyl)benzyl]-3-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): 1.4132104
• LogD (pH = 7.4): 2.7354877
• Log P: 2.8646414
• 摩尔折射率: 87.0368 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: 2.04
• LOG S: -2.29
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 5