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

• ChemBase编号: 543865
• 分子式: C18H22F3N3O
• 平均质量: 353.3819896
• 单一同位素质量: 353.171497
• SMILES: C(c1cc(OC2CCN(CCn3nc(cc3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: Cc1ccn(n1)CCN1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O/c1-14-5-10-24(22-14)12-11-23-8-6-16(7-9-23)25-17-4-2-3-15(13-17)18(19,20)21/h2-5,10,13,16H,6-9,11-12H2,1H3
• InChIKey: LYOUAQAYVNQOSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-4-[3-(trifluoromethyl)phenoxy]piperidine
• IUPAC传统名: 1-[2-(3-methylpyrazol-1-yl)ethyl]-4-[3-(trifluoromethyl)phenoxy]piperidine
• 别名: 1-[2-(3-methyl-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): 0.43976593
• LogD (pH = 7.4): 2.2142596
• Log P: 3.0811803
• 摩尔折射率: 101.5299 cm^3
• 极化性: 33.806347 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: 3.66
• LOG S: -4.62
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5