(3R,4R)-1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-ethylpiperidine-3,4-diol

• ChemBase编号: 395877
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1(nc(cc1C)C)c1c(CN2C[C@H]([C@@](CC2)(O)CC)O)cccc1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)Cc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C19H27N3O2/c1-4-19(24)9-10-21(13-18(19)23)12-16-7-5-6-8-17(16)22-15(3)11-14(2)20-22/h5-8,11,18,23-24H,4,9-10,12-13H2,1-3H3/t18-,19-/m1/s1
• InChIKey: LQKTYGONIVYDMB-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-{[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.393284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0676454
• LogD (pH = 7.4): 0.6926418
• Log P: 1.7622565
• 摩尔折射率: 96.6872 cm^3
• 极化性: 37.699608 Å^3
• 极化表面积: 61.52 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: 2.26
• LOG S: -2.52
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4