3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 512226
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: N1(C(=O)CCc2cc(no2)O)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C21H22N2O4/c24-19-13-23(21(26)8-7-17-12-20(25)22-27-17)10-9-18(19)16-6-5-14-3-1-2-4-15(14)11-16/h1-6,11-12,18-19,24H,7-10,13H2,(H,22,25)/t18-,19+/m0/s1
• InChIKey: AVVRTMDHMXYORY-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]propan-1-one
• 别名: (3S*,4S*)-1-[3-(3-hydroxyisoxazol-5-yl)propanoyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2539463
• LogD (pH = 7.4): 1.0434244
• Log P: 2.3792195
• 摩尔折射率: 101.8704 cm^3
• 极化性: 39.834988 Å^3
• 极化表面积: 86.8 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.53
• 极化表面积: 86.8 Å^2