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

• ChemBase编号: 591004
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H31N5O2/c1-2-29-22(28)21-18(15-23-24-21)16-25-10-6-9-20(17-25)27-13-11-26(12-14-27)19-7-4-3-5-8-19/h3-5,7-8,15,20H,2,6,9-14,16-17H2,1H3,(H,23,24)
• InChIKey: RYCVVBWWZKVBQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.976862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17466855
• LogD (pH = 7.4): 1.9531366
• Log P: 2.847407
• 摩尔折射率: 116.4689 cm^3
• 极化性: 44.155407 Å^3
• 极化表面积: 64.7 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: 2.92
• LOG S: -2.87
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 5