benzyl 4-(6-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate

• ChemBase编号: 172906
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1c(cc2c(c1)c(no2)C1CCN(CC1)C(=O)OCc1ccccc1)OC
• Canonical SMILES: COc1ccc2c(c1)onc2C1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C21H22N2O4/c1-25-17-7-8-18-19(13-17)27-22-20(18)16-9-11-23(12-10-16)21(24)26-14-15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3
• InChIKey: NHMMJHHJXWPHHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-(6-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate
• IUPAC传统名: benzyl 4-(6-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate
• 别名: 4-(6-Methoxy-1,2-benzisoxazol-3-yl)-1-piperidinecarboxylic Acid Phenylmethyl Ester; 6-Methoxy-3-[4-(N-benzyloxycarbonyl)piperidinyl]-1,2-benzisoxazole

登记号

• CAS号: 84163-07-5
• PubChem SID: 164228816
• PubChem CID: 13076417

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3876524
• LogD (pH = 7.4): 3.3876524
• Log P: 3.3876524
• 摩尔折射率: 101.1161 cm^3
• 极化性: 39.997448 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Ethyl Acetate; Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - M261240

Intermediate in the preparation of Risperidone derivatives.