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

• ChemBase编号: 742143
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: c1(nnn(c1)CCN)C(=O)N1CC(c2nc(no2)CC(C)C)CCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCC(C1)c1onc(n1)CC(C)C
• InChI: InChI=1S/C16H25N7O2/c1-11(2)8-14-18-15(25-20-14)12-4-3-6-22(9-12)16(24)13-10-23(7-5-17)21-19-13/h10-12H,3-9,17H2,1-2H3
• InChIKey: OQBGZKXOIVEYPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[3-(2-methylpropyl)-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-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-1,2,3-triazol-1-yl)ethanamine
• 别名: 2-(4-{[3-(3-isobutyl-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): -2.2325063
• LogD (pH = 7.4): -1.2617838
• Log P: 0.93110275
• 摩尔折射率: 104.8679 cm^3
• 极化性: 34.788815 Å^3
• 极化表面积: 115.96 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: 7
• 质子供体: 1
• Log P: -1.24
• LOG S: -1.98
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 6