2-[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 690773
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(C(=O)C2CN(CC(=O)Nc3cn(nc3)C)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)CC(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C20H26N4O4/c1-23-12-15(10-21-23)22-19(25)13-24-8-4-5-14(11-24)20(26)17-7-6-16(27-2)9-18(17)28-3/h6-7,9-10,12,14H,4-5,8,11,13H2,1-3H3,(H,22,25)
• InChIKey: XIUVGQJCPYYBPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.434811
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5730843
• LogD (pH = 7.4): 1.1809119
• Log P: 1.1982293
• 摩尔折射率: 118.2248 cm^3
• 极化性: 40.33814 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.9
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7