1-(1-methyl-1H-pyrazole-5-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 673363
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: c1(C(=O)N2CC(CCc3c(C(F)(F)F)cccc3)CCC2)n(ncc1)C
• Canonical SMILES: Cn1nccc1C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O/c1-24-17(10-11-23-24)18(26)25-12-4-5-14(13-25)8-9-15-6-2-3-7-16(15)19(20,21)22/h2-3,6-7,10-11,14H,4-5,8-9,12-13H2,1H3
• InChIKey: KYBKXUPGSIZJQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrazole-5-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(2-methylpyrazole-3-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-[(1-methyl-1H-pyrazol-5-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): 3.7352133
• LogD (pH = 7.4): 3.735228
• Log P: 3.735228
• 摩尔折射率: 105.595 cm^3
• 极化性: 34.48103 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