1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 692354
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: C(=O)(N1CCC(C#N)(CC1)c1ccccc1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C)c1ccccc1
• InChI: InChI=1S/C24H28N2O2/c1-23(2,28)12-11-19-7-6-8-20(17-19)22(27)26-15-13-24(18-25,14-16-26)21-9-4-3-5-10-21/h3-10,17,28H,11-16H2,1-2H3
• InChIKey: NXQKUYOWHDTTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenyl-4-piperidinecarbonitrile

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7551477
• LogD (pH = 7.4): 3.755148
• Log P: 3.755148
• 摩尔折射率: 112.1159 cm^3
• 极化性: 42.666424 Å^3
• 极化表面积: 64.33 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: 2.43
• LOG S: -4.29
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 5