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

• ChemBase编号: 441402
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)cc(no1)C(C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C22H24N2O3/c1-14(2)19-12-21(27-23-19)22(26)24-10-9-18(20(25)13-24)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11-12,14,18,20,25H,9-10,13H2,1-2H3/t18-,20+/m0/s1
• InChIKey: QXTOIPMLCGORSA-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(naphthalen-2-yl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(3-isopropyl-1,2-oxazole-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(3-isopropylisoxazol-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): 3.1943924
• LogD (pH = 7.4): 3.1943932
• Log P: 3.1943932
• 摩尔折射率: 104.5625 cm^3
• 极化性: 40.787968 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: 3.17
• LOG S: -4.56
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3