N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 678763
• 分子式: C19H24F3N5O
• 平均质量: 395.4219696
• 单一同位素质量: 395.19329507
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(C(F)(F)F)ccc3)CCC2)C)ncn[nH]1
• Canonical SMILES: CN(C(=O)c1ncn[nH]1)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N5O/c1-26(18(28)17-23-13-24-25-17)11-15-5-3-8-27(12-15)9-7-14-4-2-6-16(10-14)19(20,21)22/h2,4,6,10,13,15H,3,5,7-9,11-12H2,1H3,(H,23,24,25)
• InChIKey: CZMDFEWSGJNQDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-2H-1,2,4-triazole-3-carboxamide
• 别名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.058419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10329606
• LogD (pH = 7.4): 0.71677357
• Log P: 0.75925946
• 摩尔折射率: 102.7801 cm^3
• 极化性: 37.087727 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.81
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7