N-methyl-N-{2-phenyl-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl}thiophene-3-carboxamide

• ChemBase编号: 743512
• 分子式: C28H28N4O2S
• 平均质量: 484.61252
• 单一同位素质量: 484.19329716
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)c2cc3nccnc3cc2)CC1)Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cscc1)C(C1CCN(CC1)C(=O)c1ccc2c(c1)nccn2)Cc1ccccc1
• InChI: InChI=1S/C28H28N4O2S/c1-31(27(33)23-11-16-35-19-23)26(17-20-5-3-2-4-6-20)21-9-14-32(15-10-21)28(34)22-7-8-24-25(18-22)30-13-12-29-24/h2-8,11-13,16,18-19,21,26H,9-10,14-15,17H2,1H3
• InChIKey: FNBICCPKJRTWIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-phenyl-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl}thiophene-3-carboxamide
• IUPAC传统名: N-methyl-N-{2-phenyl-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl}thiophene-3-carboxamide
• 别名: N-methyl-N-{2-phenyl-1-[1-(6-quinoxalinylcarbonyl)-4-piperidinyl]ethyl}-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0188723
• LogD (pH = 7.4): 4.0188894
• Log P: 4.01889
• 摩尔折射率: 137.6766 cm^3
• 极化性: 53.575924 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -5.86
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6