(3S,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 376571
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: N1(C[C@@H]([C@@](CC1)(O)C)O)C1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCC(CC1)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C17H25FN2O2/c1-17(22)8-11-20(12-16(17)21)15-6-9-19(10-7-15)14-4-2-13(18)3-5-14/h2-5,15-16,21-22H,6-12H2,1H3/t16-,17+/m0/s1
• InChIKey: FWAHQQGMENRONT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1'-(4-fluorophenyl)-4-methyl-1,4'-bipiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.480017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.068153
• LogD (pH = 7.4): -0.49707016
• Log P: 1.1591393
• 摩尔折射率: 85.6137 cm^3
• 极化性: 32.70095 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -1.76
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 2