(4S)-4-(methoxymethyl)-3,3-dimethyl-1-{[2-(trifluoromethoxy)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 435272
• 分子式: C17H24F3NO3
• 平均质量: 347.3725696
• 单一同位素质量: 347.17082829
• SMILES: C1([C@](CCN(C1)Cc1c(OC(F)(F)F)cccc1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C17H24F3NO3/c1-15(2)11-21(9-8-16(15,22)12-23-3)10-13-6-4-5-7-14(13)24-17(18,19)20/h4-7,22H,8-12H2,1-3H3/t16-/m1/s1
• InChIKey: RRSXEWDRWBGCQD-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-{[2-(trifluoromethoxy)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-{[2-(trifluoromethoxy)phenyl]methyl}piperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-[2-(trifluoromethoxy)benzyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.548405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7310703
• LogD (pH = 7.4): 3.2662241
• Log P: 3.5122821
• 摩尔折射率: 81.0877 cm^3
• 极化性: 32.63194 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.18
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6