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

• ChemBase编号: 585242
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: n1c(noc1CN1CC(C(=O)N(CC)CC)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1onc(n1)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C20H26N4O4/c1-3-24(4-2)20(25)15-6-5-9-23(11-15)12-18-21-19(22-28-18)14-7-8-16-17(10-14)27-13-26-16/h7-8,10,15H,3-6,9,11-13H2,1-2H3
• InChIKey: DMICTKVCPIRNSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4699866
• LogD (pH = 7.4): 2.1322331
• Log P: 2.5172114
• 摩尔折射率: 115.0625 cm^3
• 极化性: 40.464855 Å^3
• 极化表面积: 80.93 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: 7
• 质子供体: 0
• Log P: 2.4
• LOG S: -1.03
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 4