5-{[3-(1-methylpiperidin-3-yl)propanamido]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 452063
• 分子式: C13H21N5O3
• 平均质量: 295.33754
• 单一同位素质量: 295.16443956
• SMILES: c1(nc(on1)CNC(=O)CCC1CN(CCC1)C)C(=O)N
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1onc(n1)C(=O)N
• InChI: InChI=1S/C13H21N5O3/c1-18-6-2-3-9(8-18)4-5-10(19)15-7-11-16-13(12(14)20)17-21-11/h9H,2-8H2,1H3,(H2,14,20)(H,15,19)
• InChIKey: FFLSNDUWEAVFFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(1-methylpiperidin-3-yl)propanamido]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[3-(1-methylpiperidin-3-yl)propanamido]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-({[3-(1-methyl-3-piperidinyl)propanoyl]amino}methyl)-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.043818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.760944
• LogD (pH = 7.4): -2.141966
• Log P: -0.4455461
• 摩尔折射率: 77.483 cm^3
• 极化性: 28.821178 Å^3
• 极化表面积: 114.35 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: 2
• Log P: -1.02
• LOG S: -1.79
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 6