1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 452630
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(noc1C)C1CCN(CC2=Cc3c(OC2)c(OC)ccc3)CC1
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCC(CC1)c1noc(n1)C
• InChI: InChI=1S/C19H23N3O3/c1-13-20-19(21-25-13)15-6-8-22(9-7-15)11-14-10-16-4-3-5-17(23-2)18(16)24-12-14/h3-5,10,15H,6-9,11-12H2,1-2H3
• InChIKey: DROZRSFITXYDBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• 别名: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2495823
• LogD (pH = 7.4): 1.9708371
• Log P: 2.471406
• 摩尔折射率: 97.1185 cm^3
• 极化性: 36.39277 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.95
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4