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

• ChemBase编号: 432936
• 分子式: C16H22N4O4S2
• 平均质量: 398.50028
• 单一同位素质量: 398.1082472
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)C2=NN(C(=O)CC2)C)CCC1
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H22N4O4S2/c1-19-14(21)7-6-13(18-19)16(22)20-8-2-4-12(11-20)10-17-26(23,24)15-5-3-9-25-15/h3,5,9,12,17H,2,4,6-8,10-11H2,1H3
• InChIKey: HWUNZOVDYSQKAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-({1-[(1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.798524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48937127
• LogD (pH = 7.4): 0.47452787
• Log P: 0.48956487
• 摩尔折射率: 97.2351 cm^3
• 极化性: 38.228817 Å^3
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.18
• LOG S: -3.49
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 4