N-[4-(3-fluorophenyl)phenyl]-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 575137
• 分子式: C24H23FN4O2
• 平均质量: 418.4634232
• 单一同位素质量: 418.18050422
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cnc(cn1)C)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C24H23FN4O2/c1-16-13-27-22(14-26-16)24(31)29-11-3-5-19(15-29)23(30)28-21-9-7-17(8-10-21)18-4-2-6-20(25)12-18/h2,4,6-10,12-14,19H,3,5,11,15H2,1H3,(H,28,30)
• InChIKey: IDUQRACHTOFOKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxamide
• 别名: N-(3'-fluoro-4-biphenylyl)-1-[(5-methyl-2-pyrazinyl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.918208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8063598
• LogD (pH = 7.4): 2.806361
• Log P: 2.8063612
• 摩尔折射率: 116.6933 cm^3
• 极化性: 44.845554 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: 3.16
• LOG S: -6.63
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4