3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one

• ChemBase编号: 429072
• 分子式: C15H23ClN2O4
• 平均质量: 330.80712
• 单一同位素质量: 330.13463491
• SMILES: N1(C(=O)CCc2cc(no2)Cl)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C15H23ClN2O4/c1-11-10-18(7-5-15(11,20)6-8-21-2)14(19)4-3-12-9-13(16)17-22-12/h9,11,20H,3-8,10H2,1-2H3/t11-,15-/m1/s1
• InChIKey: QCNRSLXWYBJGFH-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-[3-(3-chloroisoxazol-5-yl)propanoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• LogD (pH = 7.4): 0.38296926
• Log P: 0.3829693
• 摩尔折射率: 84.861 cm^3
• 极化性: 32.273926 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.403968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38296908

Provided by Chembridge

• Log P: 0.38
• LOG S: -1.94
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1