4-{3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 630888
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: n1c(n(nc1C1CC1)Cc1ccc(F)cc1)C1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: CN(C(=O)N1CCC(CC1)c1nc(nn1Cc1ccc(cc1)F)C1CC1)C
• InChI: InChI=1S/C20H26FN5O/c1-24(2)20(27)25-11-9-16(10-12-25)19-22-18(15-5-6-15)23-26(19)13-14-3-7-17(21)8-4-14/h3-4,7-8,15-16H,5-6,9-13H2,1-2H3
• InChIKey: QYAKSGNOGPTXJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-{5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl}-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-[3-cyclopropyl-1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9190671
• LogD (pH = 7.4): 2.9191117
• Log P: 2.9191122
• 摩尔折射率: 113.8964 cm^3
• 极化性: 38.359867 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.54
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4