[1-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase编号: 777190
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: n1c(oc(c1CN1CCC(n2nnc(c2)CN)CC1)C)c1sccc1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C17H22N6OS/c1-12-15(19-17(24-12)16-3-2-8-25-16)11-22-6-4-14(5-7-22)23-10-13(9-18)20-21-23/h2-3,8,10,14H,4-7,9,11,18H2,1H3
• InChIKey: CHSZGAZNHZZGGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-[1-(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-4-piperidinyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4049053
• LogD (pH = 7.4): -0.17043634
• Log P: 1.0035925
• 摩尔折射率: 118.6617 cm^3
• 极化性: 37.692097 Å^3
• 极化表面积: 86.0 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: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.14
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 5