ethyl 4-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 773135
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C24H35N5O2/c1-4-31-24(30)29-12-10-28(11-13-29)21-6-5-9-27(17-21)16-20-15-25-26-23(20)22-14-18(2)7-8-19(22)3/h7-8,14-15,21H,4-6,9-13,16-17H2,1-3H3,(H,25,26)
• InChIKey: RXEVPPXMXYWWJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.486636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56008613
• LogD (pH = 7.4): 2.155984
• Log P: 3.8130672
• 摩尔折射率: 125.0585 cm^3
• 极化性: 49.055244 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.32
• LOG S: -3.92
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4