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

• ChemBase编号: 420488
• 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)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C19H24F3N5O3/c1-25(10-11-28)18(29)17-13-27(24-23-17)15-6-8-26(9-7-15)12-14-2-4-16(5-3-14)30-19(20,21)22/h2-5,13,15,28H,6-12H2,1H3
• InChIKey: YRNQIFXEYAYINH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.45825377
• LogD (pH = 7.4): 1.3157785
• Log P: 2.1963615
• 摩尔折射率: 111.2445 cm^3
• 极化性: 38.53645 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.35
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7