1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 768486
• 分子式: C18H24F3NO3
• 平均质量: 359.3832696
• 单一同位素质量: 359.17082829
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)ccc2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H24F3NO3/c1-16(2)11-22(8-7-17(16,24)12-25-3)15(23)10-13-5-4-6-14(9-13)18(19,20)21/h4-6,9,24H,7-8,10-12H2,1-3H3/t17-/m1/s1
• InChIKey: DQLYWLTXTHOGGS-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-{[3-(trifluoromethyl)phenyl]acetyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.29578
• LogD (pH = 7.4): 2.2957797
• Log P: 2.29578
• 摩尔折射率: 88.3716 cm^3
• 极化性: 33.48481 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.51
• LOG S: -3.96
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5