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

• ChemBase编号: 680680
• 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)onc(c1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1onc(c1)C
• InChI: InChI=1S/C20H20N2O3/c1-13-10-19(25-21-13)20(24)22-9-8-17(18(23)12-22)16-7-6-14-4-2-3-5-15(14)11-16/h2-7,10-11,17-18,23H,8-9,12H2,1H3/t17-,18+/m0/s1
• InChIKey: XIJBQJYICDVTOF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(3-methyl-1,2-oxazole-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(3-methyl-1,2-oxazole-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(3-methylisoxazol-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): 1.9508699
• LogD (pH = 7.4): 1.950871
• Log P: 1.950871
• 摩尔折射率: 95.3611 cm^3
• 极化性: 37.103024 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: 0.95
• LOG S: -2.46
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2