4-[(4-methoxypiperidin-1-yl)methyl]-N-(1-methyl-1H-indazol-3-yl)benzamide

• ChemBase编号: 498456
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)c1ccc(CN2CCC(CC2)OC)cc1
• Canonical SMILES: COC1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1nn(c2c1cccc2)C
• InChI: InChI=1S/C22H26N4O2/c1-25-20-6-4-3-5-19(20)21(24-25)23-22(27)17-9-7-16(8-10-17)15-26-13-11-18(28-2)12-14-26/h3-10,18H,11-15H2,1-2H3,(H,23,24,27)
• InChIKey: OXSOOFZFEVZVBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxypiperidin-1-yl)methyl]-N-(1-methyl-1H-indazol-3-yl)benzamide
• IUPAC传统名: 4-[(4-methoxypiperidin-1-yl)methyl]-N-(1-methylindazol-3-yl)benzamide
• 别名: 4-[(4-methoxypiperidin-1-yl)methyl]-N-(1-methyl-1H-indazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.054133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.039287113
• LogD (pH = 7.4): 1.765482
• Log P: 3.008909
• 摩尔折射率: 124.1543 cm^3
• 极化性: 43.403465 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.73
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5