4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 419263
• 分子式: C16H18F3N5O2
• 平均质量: 369.3416296
• 单一同位素质量: 369.1412595
• SMILES: n1n(cc(n1)CO)C1CCN(C(=O)Nc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H18F3N5O2/c17-16(18,19)13-3-1-2-4-14(13)20-15(26)23-7-5-12(6-8-23)24-9-11(10-25)21-22-24/h1-4,9,12,25H,5-8,10H2,(H,20,26)
• InChIKey: JAABTLPFGDCPDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.145952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3735989
• LogD (pH = 7.4): 1.3735926
• Log P: 1.3736001
• 摩尔折射率: 100.4399 cm^3
• 极化性: 32.230633 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.77
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4