methyl 2-(5-{1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate

• ChemBase编号: 397700
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: [nH]1c(cc(n1)CC(=O)OC)C1CCN(Cc2c(ccc(c2)C)O)CC1
• Canonical SMILES: COC(=O)Cc1n[nH]c(c1)C1CCN(CC1)Cc1cc(C)ccc1O
• InChI: InChI=1S/C19H25N3O3/c1-13-3-4-18(23)15(9-13)12-22-7-5-14(6-8-22)17-10-16(20-21-17)11-19(24)25-2/h3-4,9-10,14,23H,5-8,11-12H2,1-2H3,(H,20,21)
• InChIKey: GPMRMBPMNXCAFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(5-{1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate
• IUPAC传统名: methyl 2-(5-{1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate
• 别名: methyl {5-[1-(2-hydroxy-5-methylbenzyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate

理论计算性质

JChem

• Acid pKa: 8.624401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6536561
• LogD (pH = 7.4): 0.6675749
• Log P: 1.7214401
• 摩尔折射率: 97.755 cm^3
• 极化性: 37.15399 Å^3
• 极化表面积: 78.45 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: 1.41
• LOG S: -1.32
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6