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

• ChemBase编号: 674834
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(c(c2)C)O)C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C26H32N4O3/c1-18-15-20(16-19(2)24(18)31)17-29-13-10-22(11-14-29)30-23(9-12-27-30)28-26(32)25(33-3)21-7-5-4-6-8-21/h4-9,12,15-16,22,25,31H,10-11,13-14,17H2,1-3H3,(H,28,32)
• InChIKey: MKLORABYUNRCIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.219691
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0137134
• LogD (pH = 7.4): 2.7450454
• Log P: 3.7944794
• 摩尔折射率: 142.016 cm^3
• 极化性: 49.63239 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: 3.11
• LOG S: -5.67
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6