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

• ChemBase编号: 770281
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: n1c(noc1CN(C(=O)C1N(C(=O)OC)CCCC1)C)c1cnccc1
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C17H21N5O4/c1-21(16(23)13-7-3-4-9-22(13)17(24)25-2)11-14-19-15(20-26-14)12-6-5-8-18-10-12/h5-6,8,10,13H,3-4,7,9,11H2,1-2H3
• InChIKey: QFGCUJOKTRAWHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})carbamoyl]piperidine-1-carboxylate
• IUPAC传统名: methyl 2-[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})carbamoyl]piperidine-1-carboxylate
• 别名: methyl 2-[(methyl{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}amino)carbonyl]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.935904
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1016463
• LogD (pH = 7.4): 1.1073489
• Log P: 1.1074222
• 摩尔折射率: 103.2803 cm^3
• 极化性: 35.700474 Å^3
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.44
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 5