(3S,4S)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 764401
• 分子式: C14H25N3O2
• 平均质量: 267.3672
• 单一同位素质量: 267.19467706
• SMILES: c1([nH]nc(c1)CN1C[C@@H]([C@](CC1)(O)C)O)C(C)(C)C
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C14H25N3O2/c1-13(2,3)11-7-10(15-16-11)8-17-6-5-14(4,19)12(18)9-17/h7,12,18-19H,5-6,8-9H2,1-4H3,(H,15,16)/t12-,14-/m0/s1
• InChIKey: XFEZWNOEOAGRFE-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.343912
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5411741
• LogD (pH = 7.4): 0.59639317
• Log P: 0.6736974
• 摩尔折射率: 75.7689 cm^3
• 极化性: 29.351051 Å^3
• 极化表面积: 72.38 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: 3
• Log P: 0.7
• LOG S: -0.74
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 3