N-(1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 488264
• 分子式: C23H25ClN4O2
• 平均质量: 424.9232
• 单一同位素质量: 424.16660374
• SMILES: c1(n(ncc1)C1CCN(Cc2c(ccc(c2)Cl)O)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cc(Cl)ccc1O)Cc1ccccc1
• InChI: InChI=1S/C23H25ClN4O2/c24-19-6-7-21(29)18(15-19)16-27-12-9-20(10-13-27)28-22(8-11-25-28)26-23(30)14-17-4-2-1-3-5-17/h1-8,11,15,20,29H,9-10,12-14,16H2,(H,26,30)
• InChIKey: ZXDWZVWVDAQQTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide
• IUPAC传统名: N-(2-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• 别名: N-{1-[1-(5-chloro-2-hydroxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 7.6780806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8702186
• LogD (pH = 7.4): 2.5030012
• Log P: 2.7636654
• 摩尔折射率: 130.649 cm^3
• 极化性: 45.432316 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 2
• Log P: 3.36
• LOG S: -6.02
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6