1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 596586
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1c(noc1C)C1CCN(Cc2cc3c(c(c2)OC)OCO3)CC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)c2noc(n2)C)cc2c1OCO2
• InChI: InChI=1S/C17H21N3O4/c1-11-18-17(19-24-11)13-3-5-20(6-4-13)9-12-7-14(21-2)16-15(8-12)22-10-23-16/h7-8,13H,3-6,9-10H2,1-2H3
• InChIKey: ZOSCAOMSZIPTGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• 别名: 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.15813774
• LogD (pH = 7.4): 1.7997365
• Log P: 2.1546805
• 摩尔折射率: 88.3082 cm^3
• 极化性: 33.593426 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.16
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 4