3-{1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 701071
• 分子式: C21H25F3N4O2
• 平均质量: 422.4440096
• 单一同位素质量: 422.19296072
• SMILES: n1(nc(cc1)C)CC(=O)N1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C21H25F3N4O2/c1-15-10-12-28(26-15)14-20(30)27-11-2-3-16(13-27)4-9-19(29)25-18-7-5-17(6-8-18)21(22,23)24/h5-8,10,12,16H,2-4,9,11,13-14H2,1H3,(H,25,29)
• InChIKey: OYQBBDWFIYYVGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-{1-[2-(3-methylpyrazol-1-yl)acetyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.151674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7463682
• LogD (pH = 7.4): 2.7472425
• Log P: 2.7472537
• 摩尔折射率: 118.9851 cm^3
• 极化性: 39.68868 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 3.3
• LOG S: -6.29
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6