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

• ChemBase编号: 834142
• 分子式: C18H25FN6O
• 平均质量: 360.4291032
• 单一同位素质量: 360.20738767
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)Nc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)Nc1ccccc1F)C
• InChI: InChI=1S/C18H25FN6O/c1-23(2)12-16-21-22-17(24(16)3)13-7-6-10-25(11-13)18(26)20-15-9-5-4-8-14(15)19/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,20,26)
• InChIKey: RONOZJLIJMTDOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.426142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13780361
• LogD (pH = 7.4): 1.124231
• Log P: 1.1754566
• 摩尔折射率: 101.6278 cm^3
• 极化性: 37.014645 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: 0.82
• LOG S: -2.53
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4