2-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]-5-methylpyrazine

• ChemBase编号: 338599
• 分子式: C24H22FN3O2
• 平均质量: 403.4487832
• 单一同位素质量: 403.16960518
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C24H22FN3O2/c1-16-13-27-22(14-26-16)24(30)28-11-5-8-19(15-28)23(29)18-9-10-20(21(25)12-18)17-6-3-2-4-7-17/h2-4,6-7,9-10,12-14,19H,5,8,11,15H2,1H3
• InChIKey: IBSBIQSAROJVJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]-5-methylpyrazine
• IUPAC传统名: 2-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]-5-methylpyrazine
• 别名: (2-fluoro-4-biphenylyl){1-[(5-methyl-2-pyrazinyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.217463
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1262968
• LogD (pH = 7.4): 3.1262984
• Log P: 3.1262984
• 摩尔折射率: 112.2331 cm^3
• 极化性: 43.704945 Å^3
• 极化表面积: 63.16 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: 0
• Log P: 3.51
• LOG S: -5.74
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4