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

• ChemBase编号: 483273
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C23H33N5O3/c1-3-31-23(29)22-18(15-24-25-22)16-26-10-6-7-19(17-26)27-11-13-28(14-12-27)20-8-4-5-9-21(20)30-2/h4-5,8-9,15,19H,3,6-7,10-14,16-17H2,1-2H3,(H,24,25)
• InChIKey: LREFQBJUZKDBLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.971511
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.25114995
• LogD (pH = 7.4): 2.0368066
• Log P: 2.7321627
• 摩尔折射率: 122.9321 cm^3
• 极化性: 46.677643 Å^3
• 极化表面积: 73.93 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: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -2.72
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 5