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

• ChemBase编号: 533357
• 分子式: C23H34N4O4
• 平均质量: 430.54046
• 单一同位素质量: 430.25800559
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C23H34N4O4/c1-5-31-23(28)22-18(14-24-25-22)15-27-11-6-7-19(16-27)26(2)12-10-17-8-9-20(29-3)21(13-17)30-4/h8-9,13-14,19H,5-7,10-12,15-16H2,1-4H3,(H,24,25)
• InChIKey: AOPOQTVHDUCSAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.109172
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.46152294
• LogD (pH = 7.4): 0.8032893
• Log P: 2.4980311
• 摩尔折射率: 122.2143 cm^3
• 极化性: 46.866493 Å^3
• 极化表面积: 79.92 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.62
• LOG S: -2.44
• 极化表面积: 79.92 Å^2
• 可自由旋转的化学键: 7