methyl 4-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 395052
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C19H25N3O3/c1-25-19(24)18-15(12-20-21-18)13-22-11-3-2-4-16(22)8-5-14-6-9-17(23)10-7-14/h6-7,9-10,12,16,23H,2-5,8,11,13H2,1H3,(H,20,21)
• InChIKey: MNRBCWLDNXOIMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• 别名: methyl 4-({2-[2-(4-hydroxyphenyl)ethyl]-1-piperidinyl}methyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.809789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9620286
• LogD (pH = 7.4): 2.72886
• Log P: 3.3607297
• 摩尔折射率: 97.7031 cm^3
• 极化性: 37.222134 Å^3
• 极化表面积: 78.45 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: 5
• 质子供体: 2
• Log P: 2.41
• LOG S: -2.17
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7