2-(2-ethyl-1H-imidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 541451
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)Cn2c(ncc2)CC)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CCc1nccn1CC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H25N3O2/c1-2-21-23-10-12-24(21)15-22(27)25-11-9-19(20(26)14-25)18-8-7-16-5-3-4-6-17(16)13-18/h3-8,10,12-13,19-20,26H,2,9,11,14-15H2,1H3/t19-,20+/m0/s1
• InChIKey: RJYPIAGNWDINBD-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]ethanone
• 别名: (3S*,4S*)-1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.462018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.301715
• LogD (pH = 7.4): 2.1089025
• Log P: 2.2841613
• 摩尔折射率: 105.1976 cm^3
• 极化性: 41.845432 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.32
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4