N-[2-(3,4-dimethylphenyl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

• ChemBase编号: 689196
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C1(C(=O)NCCc2cc(c(cc2)C)C)(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NCCc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H26N2O2/c1-13-4-5-15(12-14(13)2)6-9-18-16(20)17(21)7-10-19(3)11-8-17/h4-5,12,21H,6-11H2,1-3H3,(H,18,20)
• InChIKey: ZQKGPEOXAIWWSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethylphenyl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethylphenyl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• 别名: N-[2-(3,4-dimethylphenyl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.736868
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0975924
• LogD (pH = 7.4): 0.6700136
• Log P: 1.6710701
• 摩尔折射率: 86.0057 cm^3
• 极化性: 33.055176 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.62
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4