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

• ChemBase编号: 434572
• 分子式: C23H29F3N4O2
• 平均质量: 450.4971696
• 单一同位素质量: 450.22426085
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CCC(CC1)CCC(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)N1CCC(CC1)CCC(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H29F3N4O2/c1-3-19-14-20(29(2)28-19)22(32)30-11-9-16(10-12-30)7-8-21(31)27-15-17-5-4-6-18(13-17)23(24,25)26/h4-6,13-14,16H,3,7-12,15H2,1-2H3,(H,27,31)
• InChIKey: OHCKOAVKIQBUSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-[1-(5-ethyl-2-methylpyrazole-3-carbonyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-{1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.848024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.176247
• LogD (pH = 7.4): 3.1763399
• Log P: 3.1763413
• 摩尔折射率: 127.7923 cm^3
• 极化性: 43.06925 Å^3
• 极化表面积: 67.23 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: 2.88
• LOG S: -7.18
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6