2-(1H-pyrazol-1-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 714629
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: C(=O)(N1CC(CCc2c(C(F)(F)F)cccc2)CCC1)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C(F)(F)F)Cn1cccn1
• InChI: InChI=1S/C19H22F3N3O/c20-19(21,22)17-7-2-1-6-16(17)9-8-15-5-3-11-24(13-15)18(26)14-25-12-4-10-23-25/h1-2,4,6-7,10,12,15H,3,5,8-9,11,13-14H2
• InChIKey: GTSHLXWYZUJCMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(pyrazol-1-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethanone
• 别名: 1-(1H-pyrazol-1-ylacetyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.635515
• LogD (pH = 7.4): 3.635626
• Log P: 3.6356275
• 摩尔折射率: 104.5459 cm^3
• 极化性: 34.751877 Å^3
• 极化表面积: 38.13 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: 3
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.73
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5