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

• ChemBase编号: 724077
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: n1c([nH]cc1CN1CCN(CC2CCC2)CC1)c1ccccc1
• Canonical SMILES: C1CC(C1)CN1CCN(CC1)Cc1nc([nH]c1)c1ccccc1
• InChI: InChI=1S/C19H26N4/c1-2-7-17(8-3-1)19-20-13-18(21-19)15-23-11-9-22(10-12-23)14-16-5-4-6-16/h1-3,7-8,13,16H,4-6,9-12,14-15H2,(H,20,21)
• InChIKey: NAERHMBJVPCLDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.195428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.36618492
• LogD (pH = 7.4): 1.4952269
• Log P: 2.9746802
• 摩尔折射率: 104.728 cm^3
• 极化性: 37.465954 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: 3.91
• LOG S: -2.68
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5