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

• ChemBase编号: 433208
• 分子式: C24H30N2O
• 平均质量: 362.5078
• 单一同位素质量: 362.23581359
• SMILES: C1(C#N)(CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C)c1ccccc1
• InChI: InChI=1S/C24H30N2O/c1-23(2,27)13-12-20-8-10-21(11-9-20)18-26-16-14-24(19-25,15-17-26)22-6-4-3-5-7-22/h3-11,27H,12-18H2,1-2H3
• InChIKey: XVDNBENYJOOVDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[4-(3-hydroxy-3-methylbutyl)benzyl]-4-phenyl-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): 1.692926
• LogD (pH = 7.4): 3.4653585
• Log P: 4.398552
• 摩尔折射率: 111.7868 cm^3
• 极化性: 43.239754 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: 3.28
• LOG S: -3.9
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 6