N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide

• ChemBase编号: 776608
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1=C(CCC(=O)NC2CN(Cc3ccc(CC(C)C)cc3)CCC2)CCC(=O)N1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)CCC1=NNC(=O)CC1)C
• InChI: InChI=1S/C23H34N4O2/c1-17(2)14-18-5-7-19(8-6-18)15-27-13-3-4-21(16-27)24-22(28)11-9-20-10-12-23(29)26-25-20/h5-8,17,21H,3-4,9-16H2,1-2H3,(H,24,28)(H,26,29)
• InChIKey: BZBKILAKCWXKMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide
• IUPAC传统名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.884605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.121629775
• LogD (pH = 7.4): 1.8952205
• Log P: 2.7175567
• 摩尔折射率: 115.6143 cm^3
• 极化性: 44.766666 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.94
• LOG S: -4.39
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 7