4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine

• ChemBase编号: 340761
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(oc(nn1)C)N1CCC(CC1)COc1cc2c(cc1)CCC2
• Canonical SMILES: Cc1nnc(o1)N1CCC(CC1)COc1ccc2c(c1)CCC2
• InChI: InChI=1S/C18H23N3O2/c1-13-19-20-18(23-13)21-9-7-14(8-10-21)12-22-17-6-5-15-3-2-4-16(15)11-17/h5-6,11,14H,2-4,7-10,12H2,1H3
• InChIKey: UWRHPRYWWNKVTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9905412
• LogD (pH = 7.4): 2.9905417
• Log P: 2.9905417
• 摩尔折射率: 91.0096 cm^3
• 极化性: 33.57611 Å^3
• 极化表面积: 51.39 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -5.56
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4