1-[5-(2-chlorophenyl)furan-2-carbonyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

• ChemBase编号: 696863
• 分子式: C20H20ClN3O3
• 平均质量: 385.8441
• 单一同位素质量: 385.1193192
• SMILES: c1(oc(c2c(Cl)cccc2)cc1)C(=O)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)C(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C20H20ClN3O3/c1-13-22-19(23-27-13)12-14-8-10-24(11-9-14)20(25)18-7-6-17(26-18)15-4-2-3-5-16(15)21/h2-7,14H,8-12H2,1H3
• InChIKey: PAENLMDZTWNTRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-chlorophenyl)furan-2-carbonyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-[5-(2-chlorophenyl)furan-2-carbonyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• 别名: 1-[5-(2-chlorophenyl)-2-furoyl]-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): 3.3244057
• LogD (pH = 7.4): 3.324406
• Log P: 3.324406
• 摩尔折射率: 103.1917 cm^3
• 极化性: 39.594883 Å^3
• 极化表面积: 72.37 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: 3.11
• LOG S: -4.67
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4