2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 339221
• 分子式: C16H17F6NO3
• 平均质量: 385.3014992
• 单一同位素质量: 385.11126273
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H17F6NO3/c17-15(18,19)11-3-9(4-12(6-11)16(20,21)22)5-14(26)23-2-1-10(8-24)13(25)7-23/h3-4,6,10,13,24-25H,1-2,5,7-8H2/t10-,13-/m1/s1
• InChIKey: JSYRQYBCRXQYQO-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-{[3,5-bis(trifluoromethyl)phenyl]acetyl}-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434937
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.752414
• LogD (pH = 7.4): 1.752414
• Log P: 1.752414
• 摩尔折射率: 80.7336 cm^3
• 极化性: 29.47508 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.27
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5