5-[(4-benzylpiperidin-1-yl)methyl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 365942
• 分子式: C21H26N6O3
• 平均质量: 410.46954
• 单一同位素质量: 410.20663872
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1noc(c1)CN1CCC(Cc2ccccc2)CC1)C
• Canonical SMILES: O=C(c1noc(c1)CN1CCC(CC1)Cc1ccccc1)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C21H26N6O3/c1-14(19-23-21(29)25-24-19)22-20(28)18-12-17(30-26-18)13-27-9-7-16(8-10-27)11-15-5-3-2-4-6-15/h2-6,12,14,16H,7-11,13H2,1H3,(H,22,28)(H2,23,24,25,29)
• InChIKey: KEFHGTPBQZRZLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 112.0103 cm^3
• 极化性: 42.115242 Å^3
• 极化表面积: 111.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.445863
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.019850556
• LogD (pH = 7.4): 1.6479665
• Log P: 1.8102729

Provided by Chembridge

• 极化表面积: 119.91 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 3
• Log P: -0.03
• LOG S: -3.48