1-cyclopentyl-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]piperazine

• ChemBase编号: 364630
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: n1c(c([nH]c1c1ccccc1)C)CN1CCN(CC1)C1CCCC1
• Canonical SMILES: Cc1[nH]c(nc1CN1CCN(CC1)C1CCCC1)c1ccccc1
• InChI: InChI=1S/C20H28N4/c1-16-19(22-20(21-16)17-7-3-2-4-8-17)15-23-11-13-24(14-12-23)18-9-5-6-10-18/h2-4,7-8,18H,5-6,9-15H2,1H3,(H,21,22)
• InChIKey: LISRXDGMHFDYHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-cyclopentyl-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]piperazine
• 别名: 1-cyclopentyl-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 12.520297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31848386
• LogD (pH = 7.4): 1.7356589
• Log P: 3.3037975
• 摩尔折射率: 109.7479 cm^3
• 极化性: 39.230278 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -3.32
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4