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

• ChemBase编号: 839600
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: n1c(noc1CN1CCC(C(=O)N2CCCC2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN4O2/c20-16-5-3-14(4-6-16)18-21-17(26-22-18)13-23-11-7-15(8-12-23)19(25)24-9-1-2-10-24/h3-6,15H,1-2,7-13H2
• InChIKey: UKEHNZHMUZDQMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1864314
• LogD (pH = 7.4): 2.697671
• Log P: 2.9238665
• 摩尔折射率: 112.2982 cm^3
• 极化性: 39.133392 Å^3
• 极化表面积: 62.47 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: 1.44
• LOG S: -2.46
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4