3,3,3-trifluoro-1-{3-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 429589
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: n1nc(cn1CC1CN(C(=O)CC(F)(F)F)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)c1ccccc1)CC(F)(F)F
• InChI: InChI=1S/C17H19F3N4O/c18-17(19,20)9-16(25)23-8-4-5-13(10-23)11-24-12-15(21-22-24)14-6-2-1-3-7-14/h1-3,6-7,12-13H,4-5,8-11H2
• InChIKey: CXDWRWQOUJPVSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-1-{3-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3,3,3-trifluoro-1-{3-[(4-phenyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}propan-1-one
• 别名: 3-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]-1-(3,3,3-trifluoropropanoyl)piperidine

理论计算性质

JChem

• Acid pKa: 10.866852
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8741238
• LogD (pH = 7.4): 2.8739784
• Log P: 2.8741267
• 摩尔折射率: 98.0835 cm^3
• 极化性: 33.466343 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.08
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4