2-(3-fluorophenoxy)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 616843
• 分子式: C19H26FNO4
• 平均质量: 351.4124432
• 单一同位素质量: 351.18458654
• SMILES: N1(C(=O)COc2cc(F)ccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Fc1cccc(c1)OCC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H26FNO4/c1-14-12-21(8-7-19(14,23)15-5-9-24-10-6-15)18(22)13-25-17-4-2-3-16(20)11-17/h2-4,11,14-15,23H,5-10,12-13H2,1H3/t14-,19+/m1/s1
• InChIKey: JNFXKVZSHBJEOP-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxy)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluorophenoxy)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(3-fluorophenoxy)acetyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.269281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2196081
• LogD (pH = 7.4): 1.219608
• Log P: 1.2196081
• 摩尔折射率: 91.7616 cm^3
• 极化性: 35.721596 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 1.59
• LOG S: -3.12
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4