1-[3-(1H-pyrazol-1-yl)propyl]-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 499745
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: C(c1cc(C(=O)C2CN(CCCn3nccc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C19H22F3N3O/c20-19(21,22)17-7-1-5-15(13-17)18(26)16-6-2-9-24(14-16)10-4-12-25-11-3-8-23-25/h1,3,5,7-8,11,13,16H,2,4,6,9-10,12,14H2
• InChIKey: IUFGBNSHCSVPLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-pyrazol-1-yl)propyl]-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-[3-(pyrazol-1-yl)propyl]-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.363636
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.28997156
• LogD (pH = 7.4): 1.9840544
• Log P: 3.3408158
• 摩尔折射率: 105.8646 cm^3
• 极化性: 35.095272 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.34
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6