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

• ChemBase编号: 386897
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(c(c2)C)O)C)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cc(C)c(c(c1)C)O)Cc1ccccc1
• InChI: InChI=1S/C25H30N4O2/c1-18-14-21(15-19(2)25(18)31)17-28-12-9-22(10-13-28)29-23(8-11-26-29)27-24(30)16-20-6-4-3-5-7-20/h3-8,11,14-15,22,31H,9-10,12-13,16-17H2,1-2H3,(H,27,30)
• InChIKey: UOLHDCATKLVAEK-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-phenylacetamide
• IUPAC传统名: N-(2-{1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• 别名: N-{1-[1-(4-hydroxy-3,5-dimethylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 10.220822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0851119
• LogD (pH = 7.4): 2.8162565
• Log P: 3.8663268
• 摩尔折射率: 135.9266 cm^3
• 极化性: 47.10637 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: 3.3
• LOG S: -6.25
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6