1-{[methyl({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})carbamoyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 662673
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(noc1CN(C(=O)CN1CCC(C(=O)N)CC1)C)c1cc(ccc1)C
• Canonical SMILES: NC(=O)C1CCN(CC1)CC(=O)N(Cc1onc(n1)c1cccc(c1)C)C
• InChI: InChI=1S/C19H25N5O3/c1-13-4-3-5-15(10-13)19-21-16(27-22-19)11-23(2)17(25)12-24-8-6-14(7-9-24)18(20)26/h3-5,10,14H,6-9,11-12H2,1-2H3,(H2,20,26)
• InChIKey: NZLUDNYQGVXBRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.025425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44260332
• LogD (pH = 7.4): 1.0214399
• Log P: 1.2166786
• 摩尔折射率: 112.9004 cm^3
• 极化性: 39.126637 Å^3
• 极化表面积: 105.56 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: 6
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.47
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6