1-methyl-3-(2-{1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}ethyl)piperidine

• ChemBase编号: 438148
• 分子式: C17H21F3N4
• 平均质量: 338.3706496
• 单一同位素质量: 338.17183135
• SMILES: n1(c(ncn1)CCC1CN(CCC1)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN1CCCC(C1)CCc1ncnn1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4/c1-23-9-3-4-13(11-23)7-8-16-21-12-22-24(16)15-6-2-5-14(10-15)17(18,19)20/h2,5-6,10,12-13H,3-4,7-9,11H2,1H3
• InChIKey: HPQFGDWSUMWUGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-{1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}ethyl)piperidine
• IUPAC传统名: 1-methyl-3-(2-{2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}ethyl)piperidine
• 别名: 1-methyl-3-(2-{1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}ethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23708247
• LogD (pH = 7.4): 1.6489592
• Log P: 3.5712075
• 摩尔折射率: 88.8336 cm^3
• 极化性: 32.958748 Å^3
• 极化表面积: 33.95 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: 3.38
• LOG S: -3.55
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5