3-[(4-benzyl-1H-1,2,3-triazol-1-yl)methyl]-N-(dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide

• ChemBase编号: 824103
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(NC(=O)N2CC(Cn3nnc(c3)Cc3ccccc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)Cc1ccccc1)Nc1c(C)noc1C
• InChI: InChI=1S/C21H26N6O2/c1-15-20(16(2)29-24-15)22-21(28)26-10-6-9-18(12-26)13-27-14-19(23-25-27)11-17-7-4-3-5-8-17/h3-5,7-8,14,18H,6,9-13H2,1-2H3,(H,22,28)
• InChIKey: MQTIELZWYOZMDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-benzyl-1H-1,2,3-triazol-1-yl)methyl]-N-(dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-[(4-benzyl-1,2,3-triazol-1-yl)methyl]-N-(dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide
• 别名: 3-[(4-benzyl-1H-1,2,3-triazol-1-yl)methyl]-N-(3,5-dimethyl-4-isoxazolyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.715529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3449538
• LogD (pH = 7.4): 2.344774
• Log P: 2.3449738
• 摩尔折射率: 123.3883 cm^3
• 极化性: 41.241245 Å^3
• 极化表面积: 89.08 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: 1
• Log P: 1.28
• LOG S: -3.17
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5