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

• ChemBase编号: 571622
• 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)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H22N2O3/c1-2-19-20(22-13-26-19)21(25)23-10-9-17(18(24)12-23)16-8-7-14-5-3-4-6-15(14)11-16/h3-8,11,13,17-18,24H,2,9-10,12H2,1H3/t17-,18+/m0/s1
• InChIKey: YYDZHHVUDXZSSN-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(5-ethyl-1,3-oxazol-4-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): 2.5847797
• LogD (pH = 7.4): 2.5847797
• Log P: 2.5847797
• 摩尔折射率: 99.4612 cm^3
• 极化性: 38.944736 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: 1.72
• LOG S: -3.22
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3