1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 763466
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(noc1C)C1CCN(Cc2c(cc3c(c2)CCC3)OC)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCC(CC1)c1noc(n1)C
• InChI: InChI=1S/C19H25N3O2/c1-13-20-19(21-24-13)14-6-8-22(9-7-14)12-17-10-15-4-3-5-16(15)11-18(17)23-2/h10-11,14H,3-9,12H2,1-2H3
• InChIKey: QPFSGLZDISBQNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• 别名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.96365875
• LogD (pH = 7.4): 2.7352324
• Log P: 3.4170005
• 摩尔折射率: 95.4225 cm^3
• 极化性: 35.715687 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: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.0
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4