N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 330259
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCN1CCCCC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H26N6O2/c1-25(15-18-14-19(23-29-18)17-8-4-2-5-9-17)21(28)20-16-27(24-22-20)13-12-26-10-6-3-7-11-26/h2,4-5,8-9,14,16H,3,6-7,10-13,15H2,1H3
• InChIKey: LXTWKJGQAJTECC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.327541
• LogD (pH = 7.4): 1.4069924
• Log P: 2.6151788
• 摩尔折射率: 122.6756 cm^3
• 极化性: 42.91932 Å^3
• 极化表面积: 80.29 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: 7
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.08
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 7