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

• ChemBase编号: 316917
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H28N4O2/c1-3-26-20(25)19-17(12-21-22-19)14-24-11-7-10-18(15-24)23(2)13-16-8-5-4-6-9-16/h4-6,8-9,12,18H,3,7,10-11,13-15H2,1-2H3,(H,21,22)
• InChIKey: MVZAVMFCEGZCJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.070952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39576566
• LogD (pH = 7.4): 0.9771243
• Log P: 2.560529
• 摩尔折射率: 104.5329 cm^3
• 极化性: 40.058 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -1.94
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6