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

• ChemBase编号: 465061
• 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)c(nc(o1)C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1oc(nc1C)C
• InChI: InChI=1S/C21H22N2O3/c1-13-20(26-14(2)22-13)21(25)23-10-9-18(19(24)12-23)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11,18-19,24H,9-10,12H2,1-2H3/t18-,19+/m0/s1
• InChIKey: MFDVOUYGTHZUSV-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(dimethyl-1,3-oxazole-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(dimethyl-1,3-oxazole-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(2,4-dimethyl-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): 1.6512809
• LogD (pH = 7.4): 1.6512817
• Log P: 1.6512817
• 摩尔折射率: 99.0692 cm^3
• 极化性: 38.867554 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: 0.87
• LOG S: -2.5
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2