(3S,4R)-1-[3-(difluoromethoxy)benzoyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 627784
• 分子式: C14H17F2NO4
• 平均质量: 301.2858864
• 单一同位素质量: 301.11256447
• SMILES: N1(C(=O)c2cc(OC(F)F)ccc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N1CC[C@@]([C@H](C1)O)(C)O)F
• InChI: InChI=1S/C14H17F2NO4/c1-14(20)5-6-17(8-11(14)18)12(19)9-3-2-4-10(7-9)21-13(15)16/h2-4,7,11,13,18,20H,5-6,8H2,1H3/t11-,14+/m0/s1
• InChIKey: FRCWKGLHXWSXFC-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(difluoromethoxy)benzoyl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-[3-(difluoromethoxy)benzoyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-[3-(difluoromethoxy)benzoyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466089
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9486667
• LogD (pH = 7.4): 0.94866645
• Log P: 0.9486668
• 摩尔折射率: 70.8615 cm^3
• 极化性: 26.881468 Å^3
• 极化表面积: 70.0 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: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -1.88
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3