N-[4-(2-fluorophenoxy)phenyl]-1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidine-2-carboxamide

• ChemBase编号: 422302
• 分子式: C24H23FN4O4
• 平均质量: 450.4622232
• 单一同位素质量: 450.17033346
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1C(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1ccc(=O)n(n1)C)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C24H23FN4O4/c1-28-22(30)14-13-19(27-28)24(32)29-15-5-4-7-20(29)23(31)26-16-9-11-17(12-10-16)33-21-8-3-2-6-18(21)25/h2-3,6,8-14,20H,4-5,7,15H2,1H3,(H,26,31)
• InChIKey: YHCONXVAFOOZED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidine-2-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.644568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.144379
• LogD (pH = 7.4): 3.1443787
• Log P: 3.144379
• 摩尔折射率: 121.451 cm^3
• 极化性: 45.115547 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -6.82
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5