1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase编号: 521203
• 分子式: C17H20F3N3O
• 平均质量: 339.3554096
• 单一同位素质量: 339.15584694
• SMILES: c1(cn(nc1)C)CN1CCC(Oc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O/c1-22-11-13(10-21-22)12-23-7-5-15(6-8-23)24-16-4-2-3-14(9-16)17(18,19)20/h2-4,9-11,15H,5-8,12H2,1H3
• InChIKey: QAZBCMPDGJCMGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenoxy]piperidine
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenoxy]piperidine
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6076603
• LogD (pH = 7.4): 2.335568
• Log P: 2.8725624
• 摩尔折射率: 97.462 cm^3
• 极化性: 32.055122 Å^3
• 极化表面积: 30.29 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: 2.95
• LOG S: -3.19
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5