N-[2-(1-ethylpiperidin-3-yl)ethyl]-4-hydroxy-3-methylbenzamide

• ChemBase编号: 861343
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C(=O)(c1cc(c(cc1)O)C)NCCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CCNC(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C17H26N2O2/c1-3-19-10-4-5-14(12-19)8-9-18-17(21)15-6-7-16(20)13(2)11-15/h6-7,11,14,20H,3-5,8-10,12H2,1-2H3,(H,18,21)
• InChIKey: TZRWMMBZPUCHDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethylpiperidin-3-yl)ethyl]-4-hydroxy-3-methylbenzamide
• IUPAC传统名: N-[2-(1-ethylpiperidin-3-yl)ethyl]-4-hydroxy-3-methylbenzamide
• 别名: N-[2-(1-ethylpiperidin-3-yl)ethyl]-4-hydroxy-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.786805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8548441
• LogD (pH = 7.4): 0.3637747
• Log P: 1.4977769
• 摩尔折射率: 86.6739 cm^3
• 极化性: 32.899204 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.72
• LOG S: -3.06
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5