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

• ChemBase编号: 366979
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: n1c(onc1CC(C)C)CN(C(=O)C1CN(CC(=O)N)CCC1)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)C1CCCN(C1)CC(=O)N)C)C
• InChI: InChI=1S/C16H27N5O3/c1-11(2)7-14-18-15(24-19-14)10-20(3)16(23)12-5-4-6-21(8-12)9-13(17)22/h11-12H,4-10H2,1-3H3,(H2,17,22)
• InChIKey: PUJMAEZOEXEKJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.556439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5160031
• LogD (pH = 7.4): 0.08788764
• Log P: 0.39661166
• 摩尔折射率: 90.695 cm^3
• 极化性: 34.42112 Å^3
• 极化表面积: 105.56 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: 1
• Log P: 0.22
• LOG S: -3.16
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7