3-(1,2-oxazolidin-2-yl)-1-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 696598
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(nnc1)CC1CCN(C(=O)CCN2OCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1c1ccccc1)CCN1CCCO1
• InChI: InChI=1S/C20H27N5O2/c26-20(9-13-24-10-4-14-27-24)23-11-7-17(8-12-23)15-19-22-21-16-25(19)18-5-2-1-3-6-18/h1-3,5-6,16-17H,4,7-15H2
• InChIKey: PEAFHTKJEGSSNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazolidin-2-yl)-1-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1,2-oxazolidin-2-yl)-1-{4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}propan-1-one
• 别名: 1-(3-isoxazolidin-2-ylpropanoyl)-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.430537
• LogD (pH = 7.4): 0.43114826
• Log P: 0.43115607
• 摩尔折射率: 115.2129 cm^3
• 极化性: 40.52417 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.83
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6