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

• ChemBase编号: 521790
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: n1c([nH]cc1CN1CCN(CC1)C1CCCC1)c1ccccc1
• Canonical SMILES: C1CCC(C1)N1CCN(CC1)Cc1nc([nH]c1)c1ccccc1
• InChI: InChI=1S/C19H26N4/c1-2-6-16(7-3-1)19-20-14-17(21-19)15-22-10-12-23(13-11-22)18-8-4-5-9-18/h1-3,6-7,14,18H,4-5,8-13,15H2,(H,20,21)
• InChIKey: LSKKWSDEOMSNNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.195467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2754525
• LogD (pH = 7.4): 1.5519562
• Log P: 3.1042361
• 摩尔折射率: 104.5982 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -2.79
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4