4-(4-ethoxy-3-methylphenyl)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]butanamide

• ChemBase编号: 611479
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(CC(O)CCC1)CCNC(=O)CCCc1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)NCCN1CCCC(C1)O
• InChI: InChI=1S/C20H32N2O3/c1-3-25-19-10-9-17(14-16(19)2)6-4-8-20(24)21-11-13-22-12-5-7-18(23)15-22/h9-10,14,18,23H,3-8,11-13,15H2,1-2H3,(H,21,24)
• InChIKey: VWSMOKAKZJUUBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]butanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]butanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.831102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.016133105
• LogD (pH = 7.4): 1.7446183
• Log P: 2.42353
• 摩尔折射率: 101.0621 cm^3
• 极化性: 39.333023 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.27
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9