2-(1H-1,2,4-triazol-1-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide

• ChemBase编号: 490896
• 分子式: C15H17F3N6O
• 平均质量: 354.3302896
• 单一同位素质量: 354.14159385
• SMILES: C(c1cnc(N2CC(NC(=O)Cn3ncnc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(Cn1cncn1)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N6O/c16-15(17,18)11-3-4-13(20-6-11)23-5-1-2-12(7-23)22-14(25)8-24-10-19-9-21-24/h3-4,6,9-10,12H,1-2,5,7-8H2,(H,22,25)
• InChIKey: KGRSRQPAZIXBKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,2,4-triazol-1-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• IUPAC传统名: 2-(1,2,4-triazol-1-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• 别名: 2-(1H-1,2,4-triazol-1-yl)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.154203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0510261
• LogD (pH = 7.4): 1.2362567
• Log P: 1.2392658
• 摩尔折射率: 96.7981 cm^3
• 极化性: 30.72961 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.49
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4