N,N-dimethyl-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 795188
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)C(C)C)N(C)C
• InChI: InChI=1S/C13H22N4O2/c1-9(2)11-14-12(19-15-11)10-6-5-7-17(8-10)13(18)16(3)4/h9-10H,5-8H2,1-4H3
• InChIKey: KGZIYWDRQRDHKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N,N-dimethylpiperidine-1-carboxamide
• 别名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7831547
• LogD (pH = 7.4): 1.7831548
• Log P: 1.7831548
• 摩尔折射率: 73.2542 cm^3
• 极化性: 27.279776 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.13
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2