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

• ChemBase编号: 502457
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: n1(ncc(c1)CN1CCC(CN2CCN(CC2)C)CC1)c1c(C)cccc1
• Canonical SMILES: CN1CCN(CC1)CC1CCN(CC1)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C22H33N5/c1-19-5-3-4-6-22(19)27-18-21(15-23-27)17-25-9-7-20(8-10-25)16-26-13-11-24(2)12-14-26/h3-6,15,18,20H,7-14,16-17H2,1-2H3
• InChIKey: IRVAIVPUQJWRMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9542084
• LogD (pH = 7.4): 0.20875128
• Log P: 2.848409
• 摩尔折射率: 114.3228 cm^3
• 极化性: 44.441887 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: 2.05
• LOG S: -2.62
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 5