(3R,4S)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 544861
• 分子式: C14H25N3O2
• 平均质量: 267.3672
• 单一同位素质量: 267.19467706
• SMILES: c1(n(cnc1)CCOC)CN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: COCCn1cncc1CN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C14H25N3O2/c1-12-9-16(5-4-14(12,2)18)10-13-8-15-11-17(13)6-7-19-3/h8,11-12,18H,4-7,9-10H2,1-3H3/t12-,14+/m1/s1
• InChIKey: ZFHJNCLYTNWVLG-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.718035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.330867
• LogD (pH = 7.4): -0.7363331
• Log P: -0.029165938
• 摩尔折射率: 76.1521 cm^3
• 极化性: 29.427904 Å^3
• 极化表面积: 50.52 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: 1
• Log P: -0.68
• LOG S: 0.44
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5