2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide

• ChemBase编号: 789939
• 分子式: C22H29ClN4O2
• 平均质量: 416.94426
• 单一同位素质量: 416.19790387
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)Cn1nc(Cl)ccc1=O)C
• InChI: InChI=1S/C22H29ClN4O2/c1-16(2)12-17-5-7-18(8-6-17)13-26-11-3-4-19(14-26)24-21(28)15-27-22(29)10-9-20(23)25-27/h5-10,16,19H,3-4,11-15H2,1-2H3,(H,24,28)
• InChIKey: SZLHIMSUJYCWSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide
• IUPAC传统名: 2-(3-chloro-6-oxopyridazin-1-yl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide
• 别名: 2-(3-chloro-6-oxo-1(6H)-pyridazinyl)-N-[1-(4-isobutylbenzyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.607259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5863201
• LogD (pH = 7.4): 2.3588006
• Log P: 3.155626
• 摩尔折射率: 117.0797 cm^3
• 极化性: 44.53383 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.77
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6