(3S,4S)-1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-4-methylpiperidine-3,4-diol

• ChemBase编号: 607331
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: N1(C[C@@H]([C@](CC1)(O)C)O)Cc1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C17H23NO3/c1-17(21)9-10-18(13-16(17)20)12-15-7-5-14(6-8-15)4-2-3-11-19/h5-8,16,19-21H,3,9-13H2,1H3/t16-,17-/m0/s1
• InChIKey: MIWNOXIMBNJOJN-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-[4-(4-hydroxybut-1-yn-1-yl)benzyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.476459
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.848882
• LogD (pH = 7.4): -0.07506307
• Log P: 0.8181396
• 摩尔折射率: 81.2631 cm^3
• 极化性: 32.12857 Å^3
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.19
• LOG S: -1.32
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 5