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

• ChemBase编号: 417268
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(onc1CC1CC1)CN1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1onc(n1)CC1CC1)CC
• InChI: InChI=1S/C17H28N4O2/c1-3-21(4-2)17(22)14-6-5-9-20(11-14)12-16-18-15(19-23-16)10-13-7-8-13/h13-14H,3-12H2,1-2H3
• InChIKey: WLEKJTFLZUECFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-{[3-(cyclopropylmethyl)-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): 0.2635208
• LogD (pH = 7.4): 1.7089684
• Log P: 1.8934789
• 摩尔折射率: 90.4832 cm^3
• 极化性: 34.274612 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -1.26
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5