1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine

• ChemBase编号: 779390
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(noc(c1)C)C1N(Cc2cc3c(c(c2)OC)OCO3)CCCC1
• Canonical SMILES: COc1cc(CN2CCCCC2c2noc(c2)C)cc2c1OCO2
• InChI: InChI=1S/C18H22N2O4/c1-12-7-14(19-24-12)15-5-3-4-6-20(15)10-13-8-16(21-2)18-17(9-13)22-11-23-18/h7-9,15H,3-6,10-11H2,1-2H3
• InChIKey: CIVDMGVCJCWOFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• IUPAC传统名: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• 别名: 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(5-methylisoxazol-3-yl)piperidine

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.77
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.7721474
• LogD (pH = 7.4): 2.7610493
• Log P: 2.812579
• 摩尔折射率: 89.4002 cm^3
• 极化性: 34.514347 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5