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

• ChemBase编号: 669454
• 分子式: C18H22F3N5O
• 平均质量: 381.3953896
• 单一同位素质量: 381.17764501
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)NCCN1CCCCC1
• InChI: InChI=1S/C18H22F3N5O/c19-18(20,21)15-7-3-2-6-14(15)12-26-13-16(23-24-26)17(27)22-8-11-25-9-4-1-5-10-25/h2-3,6-7,13H,1,4-5,8-12H2,(H,22,27)
• InChIKey: UDIFSCHBCDMKDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.706398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.504155
• LogD (pH = 7.4): 2.2659144
• Log P: 2.951729
• 摩尔折射率: 107.6689 cm^3
• 极化性: 35.267056 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6