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

• ChemBase编号: 738357
• 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(CC2CCC2)CC1
• Canonical SMILES: Cc1[nH]c(nc1CN1CCN(CC1)CC1CCC1)c1ccccc1
• InChI: InChI=1S/C20H28N4/c1-16-19(22-20(21-16)18-8-3-2-4-9-18)15-24-12-10-23(11-13-24)14-17-6-5-7-17/h2-4,8-9,17H,5-7,10-15H2,1H3,(H,21,22)
• InChIKey: SBEVZNYUYPEYHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.520279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41116711
• LogD (pH = 7.4): 1.6789013
• Log P: 3.1742415
• 摩尔折射率: 109.8777 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -3.05
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5