N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 325499
• 分子式: C15H24N6O3
• 平均质量: 336.38946
• 单一同位素质量: 336.19098866
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C15H24N6O3/c22-14(17-6-8-20-9-10-24-15(20)23)13-11-21(19-18-13)7-4-12-3-1-2-5-16-12/h11-12,16H,1-10H2,(H,17,22)
• InChIKey: GAXNLVPWZGSKCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.737122
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4536111
• LogD (pH = 7.4): -3.036897
• Log P: -0.3875711
• 摩尔折射率: 98.2684 cm^3
• 极化性: 33.20355 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.08
• LOG S: -2.04
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7