2-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide

• ChemBase编号: 697486
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(C(=O)C(=O)Nc2noc(c2)C)CC1
• Canonical SMILES: Cc1onc(c1)NC(=O)C(=O)N1CCC(CC1)n1nnc(c1)C1CCCC1
• InChI: InChI=1S/C18H24N6O3/c1-12-10-16(21-27-12)19-17(25)18(26)23-8-6-14(7-9-23)24-11-15(20-22-24)13-4-2-3-5-13/h10-11,13-14H,2-9H2,1H3,(H,19,21,25)
• InChIKey: ZIBGZXIPIVYINI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
• IUPAC传统名: 2-[4-(4-cyclopentyl-1,2,3-triazol-1-yl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
• 别名: 2-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-N-(5-methylisoxazol-3-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 10.259019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6266832
• LogD (pH = 7.4): 1.6261239
• Log P: 1.6266946
• 摩尔折射率: 111.2108 cm^3
• 极化性: 36.685524 Å^3
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.4
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 4