N-[3-(3-methylphenyl)phenyl]-1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]piperidine-3-carboxamide

• ChemBase编号: 472261
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C26H30N4O3/c1-18-5-2-6-19(15-18)20-7-3-9-23(16-20)27-26(33)21-8-4-14-30(17-21)25(32)13-11-22-10-12-24(31)29-28-22/h2-3,5-7,9,15-16,21H,4,8,10-14,17H2,1H3,(H,27,33)(H,29,31)
• InChIKey: FESLBSVFOUWLOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methylphenyl)phenyl]-1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(3-methylphenyl)phenyl]-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]piperidine-3-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-[3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanoyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.879751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8668873
• LogD (pH = 7.4): 2.866926
• Log P: 2.8669395
• 摩尔折射率: 128.5589 cm^3
• 极化性: 49.859173 Å^3
• 极化表面积: 90.87 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: 2
• Log P: 3.72
• LOG S: -6.54
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 6