1-[2-(piperidin-1-yl)ethyl]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 536625
• 分子式: C16H20F3N5O2
• 平均质量: 371.3575096
• 单一同位素质量: 371.15690957
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NC(C(F)(F)F)c1occc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)NC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C16H20F3N5O2/c17-16(18,19)14(13-5-4-10-26-13)20-15(25)12-11-24(22-21-12)9-8-23-6-2-1-3-7-23/h4-5,10-11,14H,1-3,6-9H2,(H,20,25)
• InChIKey: WJKAMTKYEBJXFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperidin-1-yl)ethyl]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(piperidin-1-yl)ethyl]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(1-piperidinyl)ethyl]-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.162857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7721545
• LogD (pH = 7.4): 0.9309066
• Log P: 1.5287958
• 摩尔折射率: 99.2064 cm^3
• 极化性: 32.322746 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 2.27
• LOG S: -3.74
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6