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

• ChemBase编号: 539505
• 分子式: C19H24F3N5O3
• 平均质量: 427.4207696
• 单一同位素质量: 427.18312431
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(OC(F)(F)F)cc1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C19H24F3N5O3/c1-29-11-8-23-18(28)17-13-27(25-24-17)15-6-9-26(10-7-15)12-14-2-4-16(5-3-14)30-19(20,21)22/h2-5,13,15H,6-12H2,1H3,(H,23,28)
• InChIKey: UMNZJGZYRIDVLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.69567
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.039585125
• LogD (pH = 7.4): 1.7344189
• Log P: 2.615812
• 摩尔折射率: 111.099 cm^3
• 极化性: 38.602932 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.36
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7