N-{[(3S,4S)-3-hydroxy-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]methyl}-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 758887
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c(oc(c1)C)C)C(=O)NC[C@H]1[C@@H](CN(Cc2c(nc[nH]2)C)CC1)O
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)NC[C@@H]1CCN(C[C@H]1O)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H26N4O3/c1-11-6-15(13(3)25-11)18(24)19-7-14-4-5-22(9-17(14)23)8-16-12(2)20-10-21-16/h6,10,14,17,23H,4-5,7-9H2,1-3H3,(H,19,24)(H,20,21)/t14-,17+/m0/s1
• InChIKey: FILQQLCEGOPFBM-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• 别名: N-({(3S*,4S*)-3-hydroxy-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methyl)-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 13.847444
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6046257
• LogD (pH = 7.4): -0.822388
• Log P: -0.30163527
• 摩尔折射率: 96.4141 cm^3
• 极化性: 36.076225 Å^3
• 极化表面积: 94.39 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: 3
• Log P: 0.43
• LOG S: -2.09
• 极化表面积: 94.39 Å^2
• 可自由旋转的化学键: 5