2-(4-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine

• ChemBase编号: 556783
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 333.19132301
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCCC2)nnn(c1)CCN
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C15H23N7O2/c1-10(2)13-17-14(24-19-13)12-5-3-4-7-22(12)15(23)11-9-21(8-6-16)20-18-11/h9-10,12H,3-8,16H2,1-2H3
• InChIKey: ADDJGAITYCPJDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine
• IUPAC传统名: 2-{4-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• 别名: 2-(4-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1337519
• LogD (pH = 7.4): -1.1630294
• Log P: 1.0298573
• 摩尔折射率: 100.0368 cm^3
• 极化性: 32.960003 Å^3
• 极化表面积: 115.96 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: 1
• Log P: -1.74
• LOG S: -1.46
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 5