N-[4-(3-methylphenyl)phenyl]-1-(pyrazine-2-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 498676
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: C(=O)(N1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1)c1nccnc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cnccn1)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C24H24N4O2/c1-17-3-2-4-20(15-17)18-5-7-21(8-6-18)27-23(29)19-9-13-28(14-10-19)24(30)22-16-25-11-12-26-22/h2-8,11-12,15-16,19H,9-10,13-14H2,1H3,(H,27,29)
• InChIKey: ITQVWVIHQMPSKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylphenyl)phenyl]-1-(pyrazine-2-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3-methylphenyl)phenyl]-1-(pyrazine-2-carbonyl)piperidine-4-carboxamide
• 别名: N-(3'-methyl-4-biphenylyl)-1-(2-pyrazinylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8898027
• LogD (pH = 7.4): 2.889803
• Log P: 2.889803
• 摩尔折射率: 117.0806 cm^3
• 极化性: 45.201897 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: 1.97
• LOG S: -5.91
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4