3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 487320
• 分子式: C21H25F3N4O2
• 平均质量: 422.4440096
• 单一同位素质量: 422.19296072
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CCC(CC1)CCC(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C21H25F3N4O2/c1-14-11-18(27-26-14)20(30)28-9-7-15(8-10-28)5-6-19(29)25-13-16-3-2-4-17(12-16)21(22,23)24/h2-4,11-12,15H,5-10,13H2,1H3,(H,25,29)(H,26,27)
• InChIKey: QYVCREGNVNBFPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-{1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-4-piperidinyl}-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 10.904846
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8861625
• LogD (pH = 7.4): 2.886037
• Log P: 2.8861697
• 摩尔折射率: 108.2581 cm^3
• 极化性: 39.5061 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -6.63
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6