1-(5-methyl-1,3-oxazole-4-carbonyl)-4-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase编号: 493314
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)c3cscc3)CC2)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)N1CCC(CC1)Cn1nnc(c1)c1cscc1
• InChI: InChI=1S/C17H19N5O2S/c1-12-16(18-11-24-12)17(23)21-5-2-13(3-6-21)8-22-9-15(19-20-22)14-4-7-25-10-14/h4,7,9-11,13H,2-3,5-6,8H2,1H3
• InChIKey: BVJAUTKTWWQZNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9295255
• LogD (pH = 7.4): 1.9295263
• Log P: 1.9295263
• 摩尔折射率: 105.8863 cm^3
• 极化性: 36.336426 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.6
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4