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

• ChemBase编号: 642711
• 分子式: C24H26N4O2S
• 平均质量: 434.55384
• 单一同位素质量: 434.17764709
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)c2nccnc2)CC1)Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cscc1)C(C1CCN(CC1)C(=O)c1cnccn1)Cc1ccccc1
• InChI: InChI=1S/C24H26N4O2S/c1-27(23(29)20-9-14-31-17-20)22(15-18-5-3-2-4-6-18)19-7-12-28(13-8-19)24(30)21-16-25-10-11-26-21/h2-6,9-11,14,16-17,19,22H,7-8,12-13,15H2,1H3
• InChIKey: GLAGREJTNWMYCC-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-3-carboxamide
• IUPAC传统名: N-methyl-N-{2-phenyl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]ethyl}thiophene-3-carboxamide
• 别名: N-methyl-N-{2-phenyl-1-[1-(2-pyrazinylcarbonyl)-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): 2.6435623
• LogD (pH = 7.4): 2.6435628
• Log P: 2.6435628
• 摩尔折射率: 121.5984 cm^3
• 极化性: 46.07274 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: -4.28
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6