2-(1-ethylpiperidin-4-yl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]acetamide

• ChemBase编号: 648596
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: C(=O)(NC(c1ccc(cc1)F)CO)CC1CCN(CC1)CC
• Canonical SMILES: OCC(c1ccc(cc1)F)NC(=O)CC1CCN(CC1)CC
• InChI: InChI=1S/C17H25FN2O2/c1-2-20-9-7-13(8-10-20)11-17(22)19-16(12-21)14-3-5-15(18)6-4-14/h3-6,13,16,21H,2,7-12H2,1H3,(H,19,22)
• InChIKey: LZFFCKBLLKUPQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.024257
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7621427
• LogD (pH = 7.4): -0.19188726
• Log P: 1.4622631
• 摩尔折射率: 85.2041 cm^3
• 极化性: 32.870396 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: 1.59
• LOG S: -2.81
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6