N-methyl-N-{1-[1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-4-yl]-2-phenylethyl}thiophene-2-carboxamide

• ChemBase编号: 537612
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: C(=O)(N(C(C1CCN(C(=O)C2=NNC(=O)CC2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1
• InChI: InChI=1S/C24H28N4O3S/c1-27(24(31)21-8-5-15-32-21)20(16-17-6-3-2-4-7-17)18-11-13-28(14-12-18)23(30)19-9-10-22(29)26-25-19/h2-8,15,18,20H,9-14,16H2,1H3,(H,26,29)
• InChIKey: FORGLRRWWUHVDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{1-[1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-4-yl]-2-phenylethyl}thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-{1-[1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidin-4-yl]-2-phenylethyl}thiophene-2-carboxamide
• 别名: N-methyl-N-(1-{1-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-4-piperidinyl}-2-phenylethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.642298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7319622
• LogD (pH = 7.4): 2.7319405
• Log P: 2.7319624
• 摩尔折射率: 123.9164 cm^3
• 极化性: 47.081123 Å^3
• 极化表面积: 82.08 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: 1
• Log P: 2.0
• LOG S: -4.75
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 6