1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine

• ChemBase编号: 788747
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: c1(cn(nc1)CC)CN1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H33N5/c1-3-27-17-20(15-23-27)16-24-10-6-8-21(18-24)25-11-13-26(14-12-25)22-9-5-4-7-19(22)2/h4-5,7,9,15,17,21H,3,6,8,10-14,16,18H2,1-2H3
• InChIKey: WLIJDMRSCCHCBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-{1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• 别名: 1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3386381
• LogD (pH = 7.4): 2.1276445
• Log P: 3.435181
• 摩尔折射率: 125.0728 cm^3
• 极化性: 43.26742 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.35
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4