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

• ChemBase编号: 827992
• 分子式: C18H25FN6O
• 平均质量: 360.4291032
• 单一同位素质量: 360.20738767
• SMILES: n1(c(nnc1C1CCN(C(=O)Nc2ccc(F)cc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C18H25FN6O/c1-23(2)12-16-21-22-17(24(16)3)13-8-10-25(11-9-13)18(26)20-15-6-4-14(19)5-7-15/h4-7,13H,8-12H2,1-3H3,(H,20,26)
• InChIKey: DVLHICTWIWENSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.71737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.019343546
• LogD (pH = 7.4): 0.9682097
• Log P: 1.0195493
• 摩尔折射率: 101.7818 cm^3
• 极化性: 37.013603 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.65
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4