1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-[(3-methylphenyl)methyl]piperazine

• ChemBase编号: 494550
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C22H32N4/c1-18-5-4-8-20(13-18)16-25-9-11-26(12-10-25)17-21-15-23-22(24-21)14-19-6-2-3-7-19/h4-5,8,13,15,19H,2-3,6-7,9-12,14,16-17H2,1H3,(H,23,24)
• InChIKey: DCHRIMWNDRYWGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-[(3-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-[(3-methylphenyl)methyl]piperazine
• 别名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(3-methylbenzyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.259248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62969357
• LogD (pH = 7.4): 3.1393788
• Log P: 3.9432583
• 摩尔折射率: 108.3542 cm^3
• 极化性: 42.148705 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.77
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6