1-(1-methyl-1H-pyrazole-3-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 356580
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: c1(nn(cc1)C)C(=O)N1CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O/c1-24-12-10-17(23-24)18(26)25-11-4-5-14(13-25)8-9-15-6-2-3-7-16(15)19(20,21)22/h2-3,6-7,10,12,14H,4-5,8-9,11,13H2,1H3
• InChIKey: HUEJLVUHNWHITP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrazole-3-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(1-methylpyrazole-3-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-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): 4.201076
• LogD (pH = 7.4): 4.2010775
• Log P: 4.2010775
• 摩尔折射率: 105.3455 cm^3
• 极化性: 34.483368 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.77
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5