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

• ChemBase编号: 553310
• 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(OCCO)cccc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: OCCOc1ccccc1CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C22H32N4O3/c1-22(2,3)21(28)24-20-8-11-23-26(20)18-9-12-25(13-10-18)16-17-6-4-5-7-19(17)29-15-14-27/h4-8,11,18,27H,9-10,12-16H2,1-3H3,(H,24,28)
• InChIKey: FFACSAHFPIYQKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.370325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16489647
• LogD (pH = 7.4): 1.6086605
• Log P: 2.4311497
• 摩尔折射率: 125.5993 cm^3
• 极化性: 43.881836 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.94
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8