(3R,4R)-1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 606978
• 分子式: C15H27N3O2
• 平均质量: 281.39378
• 单一同位素质量: 281.21032712
• SMILES: c1(n(c(nc1)C)C)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cnc(n1C)C
• InChI: InChI=1S/C15H27N3O2/c1-12-10-18(7-5-15(12,19)6-8-20-4)11-14-9-16-13(2)17(14)3/h9,12,19H,5-8,10-11H2,1-4H3/t12-,15-/m1/s1
• InChIKey: HEKMMAWJJYZDCM-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(2,3-dimethylimidazol-4-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.405617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9338393
• LogD (pH = 7.4): -1.0179386
• Log P: -0.20294942
• 摩尔折射率: 80.7096 cm^3
• 极化性: 31.190956 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: -0.94
• LOG S: 0.55
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5