3-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 379089
• 分子式: C21H27F3N4O
• 平均质量: 408.4604896
• 单一同位素质量: 408.21369616
• SMILES: C(c1ccc(NC(=O)CCC2CN(CCCn3nccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C21H27F3N4O/c22-21(23,24)18-6-8-19(9-7-18)26-20(29)10-5-17-4-1-12-27(16-17)13-3-15-28-14-2-11-25-28/h2,6-9,11,14,17H,1,3-5,10,12-13,15-16H2,(H,26,29)
• InChIKey: SNJDUKVAYJXDMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-{1-[3-(pyrazol-1-yl)propyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-{1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinyl}-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.151684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19428933
• LogD (pH = 7.4): 1.4897155
• Log P: 3.576095
• 摩尔折射率: 119.5779 cm^3
• 极化性: 39.915348 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.85
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8