1-[2-(1H-pyrazol-1-yl)ethyl]-4-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase编号: 735306
• 分子式: C17H20F3N3O
• 平均质量: 339.3554096
• 单一同位素质量: 339.15584694
• SMILES: C(c1cc(OC2CCN(CCn3nccc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)OC1CCN(CC1)CCn1cccn1)(F)F
• InChI: InChI=1S/C17H20F3N3O/c18-17(19,20)14-3-1-4-16(13-14)24-15-5-9-22(10-6-15)11-12-23-8-2-7-21-23/h1-4,7-8,13,15H,5-6,9-12H2
• InChIKey: MZRSEQYPNBYJBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-pyrazol-1-yl)ethyl]-4-[3-(trifluoromethyl)phenoxy]piperidine
• IUPAC传统名: 1-[2-(pyrazol-1-yl)ethyl]-4-[3-(trifluoromethyl)phenoxy]piperidine
• 别名: 1-[2-(1H-pyrazol-1-yl)ethyl]-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): 0.24680339
• LogD (pH = 7.4): 2.0194128
• Log P: 2.94981
• 摩尔折射率: 96.9384 cm^3
• 极化性: 32.05882 Å^3
• 极化表面积: 30.29 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: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.94
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5