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

• ChemBase编号: 551216
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1(cncc1)c1ccc(CN2C[C@@H]([C@](CC2)(O)C)O)cc1
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C16H21N3O2/c1-16(21)6-8-18(11-15(16)20)10-13-2-4-14(5-3-13)19-9-7-17-12-19/h2-5,7,9,12,15,20-21H,6,8,10-11H2,1H3/t15-,16-/m0/s1
• InChIKey: QLLPCBHIHKCULB-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.479798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7641938
• LogD (pH = 7.4): -0.5975501
• Log P: 0.5861487
• 摩尔折射率: 92.0087 cm^3
• 极化性: 32.337223 Å^3
• 极化表面积: 61.52 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: 2
• Log P: 0.68
• LOG S: -0.87
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 3