{[4-(cyclopentyloxy)phenyl]methyl}(1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 645038
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: n1c([nH]cc1)CN(Cc1ccc(OC2CCCC2)cc1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C17H23N3O/c1-20(13-17-18-10-11-19-17)12-14-6-8-16(9-7-14)21-15-4-2-3-5-15/h6-11,15H,2-5,12-13H2,1H3,(H,18,19)
• InChIKey: DFGRZDSWYGZPOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(cyclopentyloxy)phenyl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: {[4-(cyclopentyloxy)phenyl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-[4-(cyclopentyloxy)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6210797
• LogD (pH = 7.4): 2.695569
• Log P: 2.7908428
• 摩尔折射率: 84.3715 cm^3
• 极化性: 32.94578 Å^3
• 极化表面积: 41.15 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: 3.11
• LOG S: -2.93
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6