N,N-diethyl-1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 678199
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c(noc1CN1CC(C(=O)N(CC)CC)CCC1)c1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1onc(n1)c1ccc(cc1)OC)CC
• InChI: InChI=1S/C20H28N4O3/c1-4-24(5-2)20(25)16-7-6-12-23(13-16)14-18-21-19(22-27-18)15-8-10-17(26-3)11-9-15/h8-11,16H,4-7,12-14H2,1-3H3
• InChIKey: XBBDOJVWYSCUDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.56770194
• LogD (pH = 7.4): 2.2373164
• Log P: 2.6340287
• 摩尔折射率: 115.7588 cm^3
• 极化性: 40.494785 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 2.78
• LOG S: -1.54
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4