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

• ChemBase编号: 649446
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: n1c([nH]cc1CN1CCN(CC2CCCC2)CC1)c1ccccc1
• Canonical SMILES: C1CCC(C1)CN1CCN(CC1)Cc1nc([nH]c1)c1ccccc1
• InChI: InChI=1S/C20H28N4/c1-2-8-18(9-3-1)20-21-14-19(22-20)16-24-12-10-23(11-13-24)15-17-6-4-5-7-17/h1-3,8-9,14,17H,4-7,10-13,15-16H2,(H,21,22)
• InChIKey: JMBPERDXNLVHTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.195555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.03413587
• LogD (pH = 7.4): 1.7377083
• Log P: 3.4192488
• 摩尔折射率: 109.329 cm^3
• 极化性: 39.312473 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: 4.47
• LOG S: -3.0
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5