N-[4-(2-fluorophenoxy)phenyl]-1-(5-methylpyrazine-2-carbonyl)piperidine-2-carboxamide

• ChemBase编号: 340629
• 分子式: C24H23FN4O3
• 平均质量: 434.4628232
• 单一同位素质量: 434.17541884
• SMILES: N1(C(=O)c2ncc(nc2)C)C(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1cnc(cn1)C)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C24H23FN4O3/c1-16-14-27-20(15-26-16)24(31)29-13-5-4-7-21(29)23(30)28-17-9-11-18(12-10-17)32-22-8-3-2-6-19(22)25/h2-3,6,8-12,14-15,21H,4-5,7,13H2,1H3,(H,28,30)
• InChIKey: MYRJUWUQWSTKHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-(5-methylpyrazine-2-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-(5-methylpyrazine-2-carbonyl)piperidine-2-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-[(5-methyl-2-pyrazinyl)carbonyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.6445675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.970709
• LogD (pH = 7.4): 2.9707103
• Log P: 2.9707105
• 摩尔折射率: 117.5419 cm^3
• 极化性: 44.27214 Å^3
• 极化表面积: 84.42 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: 3.51
• LOG S: -6.1
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5