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

• ChemBase编号: 664732
• 分子式: C18H22F3N3
• 平均质量: 337.3825896
• 单一同位素质量: 337.17658238
• SMILES: C(c1cc(CN2CCC(CCn3nccc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CN1CCC(CC1)CCn1cccn1)(F)F
• InChI: InChI=1S/C18H22F3N3/c19-18(20,21)17-4-1-3-16(13-17)14-23-10-5-15(6-11-23)7-12-24-9-2-8-22-24/h1-4,8-9,13,15H,5-7,10-12,14H2
• InChIKey: VMKRLBVAXNUJHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.387065
• LogD (pH = 7.4): 3.1517045
• Log P: 3.8574493
• 摩尔折射率: 100.4948 cm^3
• 极化性: 33.15242 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.41
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6