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

• ChemBase编号: 428523
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(NC(=O)N2CCC(Cn3nnc(c3)C3CC3)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)C1CC1)Nc1c(C)noc1C
• InChI: InChI=1S/C17H24N6O2/c1-11-16(12(2)25-20-11)18-17(24)22-7-5-13(6-8-22)9-23-10-15(19-21-23)14-3-4-14/h10,13-14H,3-9H2,1-2H3,(H,18,24)
• InChIKey: WWBMPXHPZYEPLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-N-(dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-N-(dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide
• 别名: 4-[(4-cyclopropyl-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: 10.71645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2488531
• LogD (pH = 7.4): 1.2486742
• Log P: 1.2488735
• 摩尔折射率: 106.1644 cm^3
• 极化性: 34.576775 Å^3
• 极化表面积: 89.08 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: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.74
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4