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

• ChemBase编号: 718999
• 分子式: C19H22F3N5O
• 平均质量: 393.4060896
• 单一同位素质量: 393.17764501
• SMILES: c1(nnn(c1)C1CCN(Cc2c(C(F)(F)F)cccc2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1ccccc1C(F)(F)F)NC1CC1
• InChI: InChI=1S/C19H22F3N5O/c20-19(21,22)16-4-2-1-3-13(16)11-26-9-7-15(8-10-26)27-12-17(24-25-27)18(28)23-14-5-6-14/h1-4,12,14-15H,5-11H2,(H,23,28)
• InChIKey: MOSGOUKNOUDKHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3602892
• LogD (pH = 7.4): 2.075179
• Log P: 2.575089
• 摩尔折射率: 110.1701 cm^3
• 极化性: 36.380764 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -4.98
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5