2-(1-ethylpiperidin-4-yl)-N-[1-(4-hydroxyphenyl)propyl]acetamide

• ChemBase编号: 569472
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(NC(c1ccc(cc1)O)CC)CC1CCN(CC1)CC
• Canonical SMILES: CCC(c1ccc(cc1)O)NC(=O)CC1CCN(CC1)CC
• InChI: InChI=1S/C18H28N2O2/c1-3-17(15-5-7-16(21)8-6-15)19-18(22)13-14-9-11-20(4-2)12-10-14/h5-8,14,17,21H,3-4,9-13H2,1-2H3,(H,19,22)
• InChIKey: VFGTVRMMUBWFHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[1-(4-hydroxyphenyl)propyl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[1-(4-hydroxyphenyl)propyl]acetamide
• 别名: 2-(1-ethylpiperidin-4-yl)-N-[1-(4-hydroxyphenyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.621374
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6362806
• LogD (pH = 7.4): 0.93345964
• Log P: 2.1422408
• 摩尔折射率: 89.9489 cm^3
• 极化性: 35.03572 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.28
• LOG S: -2.79
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6