(4S)-1-{[2-(difluoromethoxy)phenyl]methyl}-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 787576
• 分子式: C16H23F2NO2
• 平均质量: 299.3561264
• 单一同位素质量: 299.16968542
• SMILES: C1([C@](CCN(C1)Cc1c(OC(F)F)cccc1)(O)C)(C)C
• Canonical SMILES: FC(Oc1ccccc1CN1CC[C@](C(C1)(C)C)(C)O)F
• InChI: InChI=1S/C16H23F2NO2/c1-15(2)11-19(9-8-16(15,3)20)10-12-6-4-5-7-13(12)21-14(17)18/h4-7,14,20H,8-11H2,1-3H3/t16-/m0/s1
• InChIKey: GXJJKNBRBOIEBD-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5055485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0292131
• LogD (pH = 7.4): 2.7468455
• Log P: 3.254041
• 摩尔折射率: 78.1946 cm^3
• 极化性: 30.260538 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.58
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4