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

• ChemBase编号: 446473
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NC1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NC1CCOCC1
• InChI: InChI=1S/C15H25N5O2/c21-15(17-13-5-9-22-10-6-13)14-11-20(19-18-14)8-4-12-3-1-2-7-16-12/h11-13,16H,1-10H2,(H,17,21)
• InChIKey: ZJKAWGPCMRBYGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.857216
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1857395
• LogD (pH = 7.4): -2.7692947
• Log P: -0.104521826
• 摩尔折射率: 94.799 cm^3
• 极化性: 31.92386 Å^3
• 极化表面积: 81.07 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: 5
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.22
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5