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

• ChemBase编号: 778512
• 分子式: C24H26N4O2S
• 平均质量: 434.55384
• 单一同位素质量: 434.17764709
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2nccnc2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: CN(C(=O)c1cccs1)C(C1CCN(CC1)C(=O)c1cnccn1)Cc1ccccc1
• InChI: InChI=1S/C24H26N4O2S/c1-27(24(30)22-8-5-15-31-22)21(16-18-6-3-2-4-7-18)19-9-13-28(14-10-19)23(29)20-17-25-11-12-26-20/h2-8,11-12,15,17,19,21H,9-10,13-14,16H2,1H3
• InChIKey: GWJHORDGZCXJIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-phenyl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]ethyl}thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-{2-phenyl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]ethyl}thiophene-2-carboxamide
• 别名: N-methyl-N-{2-phenyl-1-[1-(2-pyrazinylcarbonyl)-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): 2.776002
• LogD (pH = 7.4): 2.7760022
• Log P: 2.7760022
• 摩尔折射率: 121.3825 cm^3
• 极化性: 46.07824 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: 1.3
• LOG S: -4.09
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6