(4S)-3,3,4-trimethyl-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]piperidin-4-ol

• ChemBase编号: 621160
• 分子式: C16H21F4NO2
• 平均质量: 335.3370528
• 单一同位素质量: 335.1508418
• SMILES: c1(c(c(c(c(c1F)F)OC)F)F)CN1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C16H21F4NO2/c1-15(2)8-21(6-5-16(15,3)22)7-9-10(17)12(19)14(23-4)13(20)11(9)18/h22H,5-8H2,1-4H3/t16-/m0/s1
• InChIKey: QHDOEXZFAVIZBL-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-(2,3,5,6-tetrafluoro-4-methoxybenzyl)piperidin-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): 2.401774
• LogD (pH = 7.4): 2.886561
• Log P: 2.8980904
• 摩尔折射率: 79.0513 cm^3
• 极化性: 29.755312 Å^3
• 极化表面积: 32.7 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: 2.64
• LOG S: -2.89
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3