methyl 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-4-carboxylate

• ChemBase编号: 491824
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H20ClN3O3/c1-23-17(22)12-6-8-21(9-7-12)11-16-19-15(20-24-16)10-13-4-2-3-5-14(13)18/h2-5,12H,6-11H2,1H3
• InChIKey: DBCSPQIPVVCYMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-4-carboxylate
• 别名: methyl 1-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1430326
• LogD (pH = 7.4): 2.8918657
• Log P: 2.9181938
• 摩尔折射率: 91.8459 cm^3
• 极化性: 35.00827 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.84
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5