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

• ChemBase编号: 645268
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)C)CN1CC(CN2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)CC1CCCN(C1)Cc1c[nH]nc1c1ccc(cc1)C
• InChI: InChI=1S/C22H33N5/c1-18-5-7-20(8-6-18)22-21(14-23-24-22)17-27-9-3-4-19(16-27)15-26-12-10-25(2)11-13-26/h5-8,14,19H,3-4,9-13,15-17H2,1-2H3,(H,23,24)
• InChIKey: GZUGFCQEBJOBMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.508308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7116125
• LogD (pH = 7.4): 0.36405855
• Log P: 3.1414068
• 摩尔折射率: 114.3139 cm^3
• 极化性: 45.146484 Å^3
• 极化表面积: 38.4 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: 1
• Log P: 2.12
• LOG S: -2.68
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 5