3-(1-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 664023
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: O=C1OCCN1C1CCN(CC1)C(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C18H28N6O3/c25-17(22-8-5-15(6-9-22)24-11-12-27-18(24)26)16-13-23(21-20-16)10-4-14-3-1-2-7-19-14/h13-15,19H,1-12H2
• InChIKey: JSVUMKBVVPJAAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(1-{1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-1,3-oxazolidin-2-one
• 别名: 3-(1-{[1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperidin-4-yl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2218106
• LogD (pH = 7.4): -2.8061721
• Log P: 0.0112289665
• 摩尔折射率: 110.5971 cm^3
• 极化性: 37.97555 Å^3
• 极化表面积: 92.59 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: -1.32
• LOG S: -2.13
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5