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

• ChemBase编号: 582468
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C22H28N6O2/c1-17(13-28-16-23-15-24-28)25-22(29)21-12-20(30-26-21)14-27-9-7-19(8-10-27)11-18-5-3-2-4-6-18/h2-6,12,15-17,19H,7-11,13-14H2,1H3,(H,25,29)
• InChIKey: YZTDPKQVMIROEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.321472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26747766
• LogD (pH = 7.4): 1.9349166
• Log P: 2.33475
• 摩尔折射率: 127.4952 cm^3
• 极化性: 43.416092 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.88
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 8