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

• ChemBase编号: 730021
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: n1c(noc1C(C)C)CN(C(=O)C1N(C(=O)OC)CCCC1)C
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C15H24N4O4/c1-10(2)13-16-12(17-23-13)9-18(3)14(20)11-7-5-6-8-19(11)15(21)22-4/h10-11H,5-9H2,1-4H3
• InChIKey: KUBDAKFATYYIET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.941063
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6834811
• LogD (pH = 7.4): 1.6834811
• Log P: 1.6834811
• 摩尔折射率: 83.8519 cm^3
• 极化性: 31.80192 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.03
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5