3-(2,4-difluorophenyl)-1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one

• ChemBase编号: 734573
• 分子式: C15H19F2NO3
• 平均质量: 299.3130664
• 单一同位素质量: 299.13329991
• SMILES: N1(C(=O)CCc2c(cc(cc2)F)F)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Fc1ccc(c(c1)F)CCC(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C15H19F2NO3/c1-15(21)6-7-18(9-13(15)19)14(20)5-3-10-2-4-11(16)8-12(10)17/h2,4,8,13,19,21H,3,5-7,9H2,1H3/t13-,15+/m0/s1
• InChIKey: DNENPEHCNJCURX-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-difluorophenyl)-1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2,4-difluorophenyl)-1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one
• 别名: (3S*,4R*)-1-[3-(2,4-difluorophenyl)propanoyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46653
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.88971764
• LogD (pH = 7.4): 0.88971734
• Log P: 0.88971776
• 摩尔折射率: 73.4746 cm^3
• 极化性: 28.087671 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 1.4
• LOG S: -2.58
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3