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

• ChemBase编号: 865241
• 分子式: C21H27F3N4O
• 平均质量: 408.4604896
• 单一同位素质量: 408.21369616
• SMILES: c1(cn(nc1)C)CN1CCC(CCC(=O)NCc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C21H27F3N4O/c1-27-14-18(13-26-27)15-28-9-7-16(8-10-28)5-6-20(29)25-12-17-3-2-4-19(11-17)21(22,23)24/h2-4,11,13-14,16H,5-10,12,15H2,1H3,(H,25,29)
• InChIKey: LFYPUDCQIALBNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.021957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11981535
• LogD (pH = 7.4): 1.8528011
• Log P: 3.0678384
• 摩尔折射率: 118.3673 cm^3
• 极化性: 39.9198 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -5.12
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7