2-(3-chloro-4-fluorophenoxy)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]ethan-1-one

• ChemBase编号: 858532
• 分子式: C15H19ClFNO4
• 平均质量: 331.7670632
• 单一同位素质量: 331.09866399
• SMILES: N1(C(=O)COc2cc(c(cc2)F)Cl)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)COc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H19ClFNO4/c1-2-15(21)5-6-18(8-13(15)19)14(20)9-22-10-3-4-12(17)11(16)7-10/h3-4,7,13,19,21H,2,5-6,8-9H2,1H3/t13-,15-/m1/s1
• InChIKey: WELIWIKEAOJIKT-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-fluorophenoxy)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-fluorophenoxy)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(3-chloro-4-fluorophenoxy)acetyl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381552
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.111578
• LogD (pH = 7.4): 1.1115775
• Log P: 1.111578
• 摩尔折射率: 79.2262 cm^3
• 极化性: 31.020649 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.31
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4