2-(5-fluoro-2-methylphenyl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 695405
• 分子式: C20H28FNO3
• 平均质量: 349.4396232
• 单一同位素质量: 349.20532198
• SMILES: N1(C(=O)Cc2c(ccc(c2)F)C)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Fc1ccc(c(c1)CC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)C
• InChI: InChI=1S/C20H28FNO3/c1-14-3-4-18(21)11-16(14)12-19(23)22-8-7-20(24,15(2)13-22)17-5-9-25-10-6-17/h3-4,11,15,17,24H,5-10,12-13H2,1-2H3/t15-,20+/m1/s1
• InChIKey: MGDIXYGYUKFNOT-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(5-fluoro-2-methylphenyl)acetyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0504656
• LogD (pH = 7.4): 2.0504656
• Log P: 2.0504656
• 摩尔折射率: 95.5626 cm^3
• 极化性: 36.769936 Å^3
• 极化表面积: 49.77 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: 2.37
• LOG S: -3.77
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3