N-[4-(3-methylphenyl)phenyl]-1-(pyridazine-4-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 707343
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: C(=O)(N1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1)c1cnncc1
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)NC(=O)C1CCN(CC1)C(=O)c1ccnnc1
• InChI: InChI=1S/C24H24N4O2/c1-17-3-2-4-20(15-17)18-5-7-22(8-6-18)27-23(29)19-10-13-28(14-11-19)24(30)21-9-12-25-26-16-21/h2-9,12,15-16,19H,10-11,13-14H2,1H3,(H,27,29)
• InChIKey: FBVIBWVHDATJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylphenyl)phenyl]-1-(pyridazine-4-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3-methylphenyl)phenyl]-1-(pyridazine-4-carbonyl)piperidine-4-carboxamide
• 别名: N-(3'-methylbiphenyl-4-yl)-1-(pyridazin-4-ylcarbonyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.993863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7418485
• LogD (pH = 7.4): 2.741855
• Log P: 2.7418551
• 摩尔折射率: 119.4728 cm^3
• 极化性: 45.204624 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.68
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4