1-cyclopentyl-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 342043
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: N1(CC(C(=O)NCCc2nc(no2)COC)CCC1=O)C1CCCC1
• Canonical SMILES: COCc1noc(n1)CCNC(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C17H26N4O4/c1-24-11-14-19-15(25-20-14)8-9-18-17(23)12-6-7-16(22)21(10-12)13-4-2-3-5-13/h12-13H,2-11H2,1H3,(H,18,23)
• InChIKey: INZUIJUIAUZZBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.067537
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40814447
• LogD (pH = 7.4): 0.40814477
• Log P: 0.4081448
• 摩尔折射率: 91.3065 cm^3
• 极化性: 34.81688 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.86
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7