N-(1-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxy-2-phenylacetamide

• ChemBase编号: 354975
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(O)ccc2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)O)c1ccccc1
• InChI: InChI=1S/C24H28N4O3/c1-31-23(19-7-3-2-4-8-19)24(30)26-22-10-13-25-28(22)20-11-14-27(15-12-20)17-18-6-5-9-21(29)16-18/h2-10,13,16,20,23,29H,11-12,14-15,17H2,1H3,(H,26,30)
• InChIKey: NJLGVOTYHPRQJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4451885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38655922
• LogD (pH = 7.4): 2.152737
• Log P: 2.7414534
• 摩尔折射率: 131.9336 cm^3
• 极化性: 46.10198 Å^3
• 极化表面积: 79.62 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: 2
• Log P: 2.21
• LOG S: -4.7
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6