2-(dimethylamino)-2-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)ethan-1-one

• ChemBase编号: 735638
• 分子式: C15H21FN2O2
• 平均质量: 280.3378432
• 单一同位素质量: 280.15870614
• SMILES: C(=O)(N1CCC(CC1)O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: OC1CCN(CC1)C(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C15H21FN2O2/c1-17(2)14(11-3-5-12(16)6-4-11)15(20)18-9-7-13(19)8-10-18/h3-6,13-14,19H,7-10H2,1-2H3
• InChIKey: OLSRNLKXKPFONM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
• 别名: 1-[(dimethylamino)(4-fluorophenyl)acetyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8615324
• LogD (pH = 7.4): 0.5421904
• Log P: 0.7057532
• 摩尔折射率: 75.9869 cm^3
• 极化性: 29.197739 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.35
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3