4-{3-[(1-cyclopentylpiperidin-3-yl)formamido]propyl}-1,2,5-oxadiazole-3-carboxylic acid

• ChemBase编号: 570599
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(nonc1CCCNC(=O)C1CN(C2CCCC2)CCC1)C(=O)O
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCCCc1nonc1C(=O)O
• InChI: InChI=1S/C17H26N4O4/c22-16(12-5-4-10-21(11-12)13-6-1-2-7-13)18-9-3-8-14-15(17(23)24)20-25-19-14/h12-13H,1-11H2,(H,18,22)(H,23,24)
• InChIKey: QYPQPKMJSBLOCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(1-cyclopentylpiperidin-3-yl)formamido]propyl}-1,2,5-oxadiazole-3-carboxylic acid
• IUPAC传统名: 4-{3-[(1-cyclopentylpiperidin-3-yl)formamido]propyl}-1,2,5-oxadiazole-3-carboxylic acid
• 别名: 4-(3-{[(1-cyclopentyl-3-piperidinyl)carbonyl]amino}propyl)-1,2,5-oxadiazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7278214
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5822996
• LogD (pH = 7.4): -1.5769453
• Log P: -1.5766935
• 摩尔折射率: 92.1477 cm^3
• 极化性: 34.94397 Å^3
• 极化表面积: 108.56 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: 7
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.94
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 7