N-{1-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase编号: 361841
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(ccc(c2)OC)OC)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)OC
• InChI: InChI=1S/C22H30N4O4/c1-22(2,3)21(28)24-19-8-11-23-26(19)15-9-12-25(13-10-15)20(27)17-14-16(29-4)6-7-18(17)30-5/h6-8,11,14-15H,9-10,12-13H2,1-5H3,(H,24,28)
• InChIKey: DXSWFRHEBWMGLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• 别名: N-{1-[1-(2,5-dimethoxybenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.3784485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3201022
• LogD (pH = 7.4): 2.3201747
• Log P: 2.3201761
• 摩尔折射率: 126.0993 cm^3
• 极化性: 43.514328 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -5.47
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4