(3S,4S)-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-4-methylpiperidine-3,4-diol

• ChemBase编号: 861550
• 分子式: C13H23N3O3
• 平均质量: 269.34002
• 单一同位素质量: 269.17394161
• SMILES: c1(n(ccn1)CCOC)CN1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: COCCn1ccnc1CN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C13H23N3O3/c1-13(18)3-5-15(9-11(13)17)10-12-14-4-6-16(12)7-8-19-2/h4,6,11,17-18H,3,5,7-10H2,1-2H3/t11-,13-/m0/s1
• InChIKey: OMLWYVNRJJQWGX-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1181457
• LogD (pH = 7.4): -1.114436
• Log P: -1.0456189
• 摩尔折射率: 72.2823 cm^3
• 极化性: 28.234303 Å^3
• 极化表面积: 70.75 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: 5
• 质子供体: 2
• Log P: -0.6
• LOG S: 0.36
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 5