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

• ChemBase编号: 864698
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(n(ncc1)C1CCN(Cc2c(O)cccc2)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccccc1O)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O2/c28-21-9-5-4-8-19(21)17-26-14-11-20(12-15-26)27-22(10-13-24-27)25-23(29)16-18-6-2-1-3-7-18/h1-10,13,20,28H,11-12,14-17H2,(H,25,29)
• InChIKey: MTUTUMOOBBIXFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.271522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21878976
• LogD (pH = 7.4): 1.3024439
• Log P: 2.0720744
• 摩尔折射率: 125.8442 cm^3
• 极化性: 43.574432 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: 2.35
• LOG S: -5.32
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6