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

• ChemBase编号: 633478
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: n1nc(cn1CC1CN(C(=O)CCC(F)(F)F)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)c1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c19-18(20,21)9-8-17(26)24-10-4-5-14(11-24)12-25-13-16(22-23-25)15-6-2-1-3-7-15/h1-3,6-7,13-14H,4-5,8-12H2
• InChIKey: QRSWYSCKGOVEKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1444285
• LogD (pH = 7.4): 3.1444297
• Log P: 3.1444297
• 摩尔折射率: 102.5353 cm^3
• 极化性: 35.290855 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.48
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 10