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

• ChemBase编号: 459449
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)noc(c1)CC
• Canonical SMILES: CCc1onc(c1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H22N2O3/c1-2-17-12-19(22-26-17)21(25)23-10-9-18(20(24)13-23)16-8-7-14-5-3-4-6-15(14)11-16/h3-8,11-12,18,20,24H,2,9-10,13H2,1H3/t18-,20+/m0/s1
• InChIKey: YYYPMJFTNSBTNX-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-ethyl-1,2-oxazole-3-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(5-ethyl-1,2-oxazole-3-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(5-ethylisoxazol-3-yl)carbonyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.461404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0074337
• LogD (pH = 7.4): 3.0074337
• Log P: 3.0074337
• 摩尔折射率: 100.1938 cm^3
• 极化性: 38.947853 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.19
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3