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

• ChemBase编号: 483227
• 分子式: C18H22F3N5O
• 平均质量: 381.3953896
• 单一同位素质量: 381.17764501
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N5O/c19-18(20,21)14-6-4-13(5-7-14)11-23-17(27)16-12-26(25-24-16)10-8-15-3-1-2-9-22-15/h4-7,12,15,22H,1-3,8-11H2,(H,23,27)
• InChIKey: ZKQYRKTZCRBPMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.723958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.54459345
• LogD (pH = 7.4): -0.12784438
• Log P: 2.5195384
• 摩尔折射率: 106.9098 cm^3
• 极化性: 35.26533 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 1.88
• LOG S: -3.59
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7