(3S,4R)-1-{[3-(difluoromethoxy)phenyl]methyl}-4-methylpiperidine-3,4-diol

• ChemBase编号: 535062
• 分子式: C14H19F2NO3
• 平均质量: 287.3023664
• 单一同位素质量: 287.13329991
• SMILES: N1(C[C@@H]([C@@](CC1)(O)C)O)Cc1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)CN1CC[C@@]([C@H](C1)O)(C)O)F
• InChI: InChI=1S/C14H19F2NO3/c1-14(19)5-6-17(9-12(14)18)8-10-3-2-4-11(7-10)20-13(15)16/h2-4,7,12-13,18-19H,5-6,8-9H2,1H3/t12-,14+/m0/s1
• InChIKey: VGEOBQDBHAICHY-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.479752
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8571912
• LogD (pH = 7.4): 0.9047988
• Log P: 1.5920712
• 摩尔折射率: 70.5324 cm^3
• 极化性: 27.280174 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -1.15
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 4