4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]-N-(dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide

• ChemBase编号: 640675
• 分子式: C19H20F2N6O2
• 平均质量: 402.3979064
• 单一同位素质量: 402.16158035
• SMILES: n1n(cc(n1)c1cc(cc(c1)F)F)C1CCN(C(=O)Nc2c(onc2C)C)CC1
• Canonical SMILES: Fc1cc(F)cc(c1)c1nnn(c1)C1CCN(CC1)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C19H20F2N6O2/c1-11-18(12(2)29-24-11)22-19(28)26-5-3-16(4-6-26)27-10-17(23-25-27)13-7-14(20)9-15(21)8-13/h7-10,16H,3-6H2,1-2H3,(H,22,28)
• InChIKey: AEIDIONGZZJIPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.716131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1955686
• LogD (pH = 7.4): 2.1953864
• Log P: 2.195586
• 摩尔折射率: 114.5527 cm^3
• 极化性: 38.42115 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.79
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 3