1-[(2,3-dichlorophenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

• ChemBase编号: 783511
• 分子式: C16H19Cl2N3O
• 平均质量: 340.24756
• 单一同位素质量: 339.0905176
• SMILES: n1c(noc1C)CC1CCN(Cc2c(c(Cl)ccc2)Cl)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1cccc(c1Cl)Cl
• InChI: InChI=1S/C16H19Cl2N3O/c1-11-19-15(20-22-11)9-12-5-7-21(8-6-12)10-13-3-2-4-14(17)16(13)18/h2-4,12H,5-10H2,1H3
• InChIKey: CRACAIFUCFECGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dichlorophenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-[(2,3-dichlorophenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• 别名: 1-(2,3-dichlorobenzyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2107298
• LogD (pH = 7.4): 3.7421741
• Log P: 3.9835505
• 摩尔折射率: 90.2628 cm^3
• 极化性: 34.205475 Å^3
• 极化表面积: 42.16 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: 3.13
• LOG S: -3.35
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4