1-(3-hydroxy-4-methylbenzoyl)-3-methylpiperidine-3-carbonitrile

• ChemBase编号: 543833
• 分子式: C15H18N2O2
• 平均质量: 258.31562
• 单一同位素质量: 258.13682783
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)CC(C#N)(CCC1)C
• Canonical SMILES: N#CC1(C)CCCN(C1)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C15H18N2O2/c1-11-4-5-12(8-13(11)18)14(19)17-7-3-6-15(2,9-16)10-17/h4-5,8,18H,3,6-7,10H2,1-2H3
• InChIKey: HCSATYFXKAHXOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxy-4-methylbenzoyl)-3-methylpiperidine-3-carbonitrile
• IUPAC传统名: 1-(3-hydroxy-4-methylbenzoyl)-3-methylpiperidine-3-carbonitrile
• 别名: 1-(3-hydroxy-4-methylbenzoyl)-3-methylpiperidine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.197619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.323989
• LogD (pH = 7.4): 2.3172514
• Log P: 2.3240757
• 摩尔折射率: 73.6601 cm^3
• 极化性: 27.53966 Å^3
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.59
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 1