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

• ChemBase编号: 555110
• 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)CN1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C19H25N3O3/c1-14-5-7-17(8-6-14)25-13-15-4-3-9-22(11-15)12-16-10-20-21-18(16)19(23)24-2/h5-8,10,15H,3-4,9,11-13H2,1-2H3,(H,20,21)
• InChIKey: BLERULOICTYOIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.971272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3669639
• LogD (pH = 7.4): 2.8595343
• Log P: 3.075944
• 摩尔折射率: 97.686 cm^3
• 极化性: 37.294174 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 2.62
• LOG S: -2.93
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7