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

• ChemBase编号: 596130
• 分子式: C18H22F3N5O2
• 平均质量: 397.3947896
• 单一同位素质量: 397.17255963
• SMILES: c1(nnn(c1)C1CN(Cc2c(C(F)(F)F)cccc2)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H22F3N5O2/c19-18(20,21)15-6-2-1-4-13(15)10-25-8-3-5-14(11-25)26-12-16(23-24-26)17(28)22-7-9-27/h1-2,4,6,12,14,27H,3,5,7-11H2,(H,22,28)
• InChIKey: RFXVLRKWSQVAHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.693439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.051462054
• LogD (pH = 7.4): 1.558125
• Log P: 1.8768253
• 摩尔折射率: 109.0304 cm^3
• 极化性: 35.957695 Å^3
• 极化表面积: 83.28 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: 2
• Log P: 2.62
• LOG S: -4.03
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6