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

• ChemBase编号: 732729
• 分子式: C28H28N4O2S
• 平均质量: 484.61252
• 单一同位素质量: 484.19329716
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2cc3nccnc3cc2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: CN(C(=O)c1cccs1)C(C1CCN(CC1)C(=O)c1ccc2c(c1)nccn2)Cc1ccccc1
• InChI: InChI=1S/C28H28N4O2S/c1-31(28(34)26-8-5-17-35-26)25(18-20-6-3-2-4-7-20)21-11-15-32(16-12-21)27(33)22-9-10-23-24(19-22)30-14-13-29-23/h2-10,13-14,17,19,21,25H,11-12,15-16,18H2,1H3
• InChIKey: OJUWHCGYZAXHPL-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-2-carboxamide
• IUPAC传统名: N-methyl-N-{2-phenyl-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl}thiophene-2-carboxamide
• 别名: N-methyl-N-{2-phenyl-1-[1-(6-quinoxalinylcarbonyl)-4-piperidinyl]ethyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.151312
• LogD (pH = 7.4): 4.151329
• Log P: 4.151329
• 摩尔折射率: 137.4607 cm^3
• 极化性: 53.58155 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: -5.68
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6