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

• ChemBase编号: 644088
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: c1(nnn(c1)CCN)C(=O)N1CC(c2nc(no2)c2cnccc2)CCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H20N8O2/c18-5-8-25-11-14(21-23-25)17(26)24-7-2-4-13(10-24)16-20-15(22-27-16)12-3-1-6-19-9-12/h1,3,6,9,11,13H,2,4-5,7-8,10,18H2
• InChIKey: MIRUPWOSRMLZCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[3-(pyridin-3-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-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-1,2,3-triazol-1-yl)ethanamine
• 别名: 2-(4-{[3-(3-pyridin-3-yl-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0058572
• LogD (pH = 7.4): -2.0294247
• Log P: 0.16353533
• 摩尔折射率: 119.7212 cm^3
• 极化性: 36.865276 Å^3
• 极化表面积: 128.85 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: 8
• 质子供体: 1
• Log P: -1.22
• LOG S: -2.15
• 极化表面积: 128.85 Å^2
• 可自由旋转的化学键: 5