N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-3-(thiophen-2-yl)propanamide

• ChemBase编号: 365539
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)CCc2sccc2)CC1)C
• Canonical SMILES: O=C(CCc1cccs1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H24N4O2S/c1-21-18(24)11-15(13-20-21)22-8-6-14(7-9-22)12-19-17(23)5-4-16-3-2-10-25-16/h2-3,10-11,13-14H,4-9,12H2,1H3,(H,19,23)
• InChIKey: XINUOEJENAXFGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-3-(thiophen-2-yl)propanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-3-(thiophen-2-yl)propanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-3-(2-thienyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.548326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.28474
• LogD (pH = 7.4): 1.2847414
• Log P: 1.2847414
• 摩尔折射率: 100.5622 cm^3
• 极化性: 37.37389 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.79
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6