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

• ChemBase编号: 856635
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)c(nco1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1ocnc1C
• InChI: InChI=1S/C20H20N2O3/c1-13-19(25-12-21-13)20(24)22-9-8-17(18(23)11-22)16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10,12,17-18,23H,8-9,11H2,1H3/t17-,18+/m0/s1
• InChIKey: CWYMDHGVCKPIBR-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.461379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5282168
• LogD (pH = 7.4): 1.528217
• Log P: 1.528217
• 摩尔折射率: 94.6285 cm^3
• 极化性: 37.101963 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.67
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2