1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 731211
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: N1=C(C(=O)N2CC(C(=O)Nc3cc(c4cc(ccc4)C)ccc3)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1=NN(C(=O)CC1)C)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C25H28N4O3/c1-17-6-3-7-18(14-17)19-8-4-10-21(15-19)26-24(31)20-9-5-13-29(16-20)25(32)22-11-12-23(30)28(2)27-22/h3-4,6-8,10,14-15,20H,5,9,11-13,16H2,1-2H3,(H,26,31)
• InChIKey: IHICMOSTPDVYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-[(1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.834158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2253468
• LogD (pH = 7.4): 3.2253468
• Log P: 3.2253468
• 摩尔折射率: 124.3572 cm^3
• 极化性: 48.016434 Å^3
• 极化表面积: 82.08 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: 4.43
• LOG S: -7.0
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4