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

• ChemBase编号: 511839
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(noc1C1CN(C(=O)N(C)C)CCC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)c1ccccc1C)N(C)C
• InChI: InChI=1S/C17H22N4O2/c1-12-7-4-5-9-14(12)15-18-16(23-19-15)13-8-6-10-21(11-13)17(22)20(2)3/h4-5,7,9,13H,6,8,10-11H2,1-3H3
• InChIKey: VPSYNRIAUBXOTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9406698
• LogD (pH = 7.4): 2.94067
• Log P: 2.94067
• 摩尔折射率: 99.8807 cm^3
• 极化性: 33.829628 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: 3.25
• LOG S: -4.27
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2