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

• ChemBase编号: 588972
• 分子式: C19H22F3N5O2
• 平均质量: 409.4054896
• 单一同位素质量: 409.17255963
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(OC(F)(F)F)cc1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)OC(F)(F)F)NC1CC1
• InChI: InChI=1S/C19H22F3N5O2/c20-19(21,22)29-16-5-1-13(2-6-16)11-26-9-7-15(8-10-26)27-12-17(24-25-27)18(28)23-14-3-4-14/h1-2,5-6,12,14-15H,3-4,7-11H2,(H,23,28)
• InChIKey: XROZGSMODCKVLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4730077
• LogD (pH = 7.4): 2.2470176
• Log P: 3.1283522
• 摩尔折射率: 107.2667 cm^3
• 极化性: 37.141846 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -4.99
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6