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

• ChemBase编号: 446981
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(n(ncc1)C1CCN(Cc2c(ccc(c2)OC)OC)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)OC
• InChI: InChI=1S/C22H32N4O3/c1-22(2,3)21(27)24-20-8-11-23-26(20)17-9-12-25(13-10-17)15-16-14-18(28-4)6-7-19(16)29-5/h6-8,11,14,17H,9-10,12-13,15H2,1-5H3,(H,24,27)
• InChIKey: PXGCTYKUXZKELN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.378452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60822713
• LogD (pH = 7.4): 2.35558
• Log P: 2.9635804
• 摩尔折射率: 125.7702 cm^3
• 极化性: 43.93687 Å^3
• 极化表面积: 68.62 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: 2.77
• LOG S: -4.44
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5