1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 487277
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: n1c(noc1CN1CC(C(=O)N(CC)CC)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1onc(n1)c1cccc(c1)Cl)CC
• InChI: InChI=1S/C19H25ClN4O2/c1-3-24(4-2)19(25)15-8-6-10-23(12-15)13-17-21-18(22-26-17)14-7-5-9-16(20)11-14/h5,7,9,11,15H,3-4,6,8,10,12-13H2,1-2H3
• InChIKey: XCJYQUHXNAVFHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3402419
• LogD (pH = 7.4): 3.0051503
• Log P: 3.394301
• 摩尔折射率: 114.1004 cm^3
• 极化性: 39.853416 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -2.54
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4