3-[1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 330887
• 分子式: C21H23F3N4O3
• 平均质量: 436.4275296
• 单一同位素质量: 436.17222528
• SMILES: c1(nn(c(=O)cc1)C)C(=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)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C21H23F3N4O3/c1-27-19(30)11-9-17(26-27)20(31)28-12-2-3-14(13-28)4-10-18(29)25-16-7-5-15(6-8-16)21(22,23)24/h5-9,11,14H,2-4,10,12-13H2,1H3,(H,25,29)
• InChIKey: ZZXGSEQQYBEHIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-[1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-{1-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-3-piperidinyl}-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.151674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6231668
• LogD (pH = 7.4): 2.623167
• Log P: 2.623167
• 摩尔折射率: 110.4766 cm^3
• 极化性: 39.93096 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -7.46
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5