2-(4-methoxyphenyl)-N-{[1-(pyridazine-4-carbonyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 650320
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)c2cnncc2)CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)C(=O)c1ccnnc1
• InChI: InChI=1S/C20H24N4O3/c1-27-18-6-4-15(5-7-18)11-19(25)21-12-16-3-2-10-24(14-16)20(26)17-8-9-22-23-13-17/h4-9,13,16H,2-3,10-12,14H2,1H3,(H,21,25)
• InChIKey: AJZHVKSQHWNODM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-{[1-(pyridazine-4-carbonyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-{[1-(pyridazine-4-carbonyl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(4-methoxyphenyl)-N-{[1-(pyridazin-4-ylcarbonyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.075801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28263965
• LogD (pH = 7.4): 0.2826462
• Log P: 0.2826463
• 摩尔折射率: 103.3661 cm^3
• 极化性: 38.719856 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: -1.08
• LOG S: -2.27
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6