(3S,4S)-1-(2,5-dimethylfuran-3-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 853518
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)c(oc(c1)C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C22H23NO3/c1-14-11-20(15(2)26-14)22(25)23-10-9-19(21(24)13-23)18-8-7-16-5-3-4-6-17(16)12-18/h3-8,11-12,19,21,24H,9-10,13H2,1-2H3/t19-,21+/m0/s1
• InChIKey: VEVYCBOIIPZFGK-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2,5-dimethylfuran-3-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(2,5-dimethylfuran-3-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-(2,5-dimethyl-3-furoyl)-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.461482
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0743225
• LogD (pH = 7.4): 3.0743225
• Log P: 3.0743225
• 摩尔折射率: 102.2629 cm^3
• 极化性: 39.75888 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.78
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 2