(3S,4S)-1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 491232
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(n(c(nc1)C)C)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1cnc(n1C)C
• InChI: InChI=1S/C21H25N3O/c1-15-22-12-19(23(15)2)13-24-10-9-20(21(25)14-24)18-8-7-16-5-3-4-6-17(16)11-18/h3-8,11-12,20-21,25H,9-10,13-14H2,1-2H3/t20-,21+/m0/s1
• InChIKey: LXWRAQPCBVQOJB-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2,3-dimethylimidazol-4-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.464097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38910976
• LogD (pH = 7.4): 1.5254039
• Log P: 2.3266306
• 摩尔折射率: 101.2907 cm^3
• 极化性: 40.20082 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -1.94
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3