1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-(2-methoxyethyl)piperidine

• ChemBase编号: 861915
• 分子式: C15H27N3O
• 平均质量: 265.39438
• 单一同位素质量: 265.2154125
• SMILES: c1([nH]c(nc1C)CC)CN1C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C15H27N3O/c1-4-15-16-12(2)14(17-15)11-18-9-6-5-7-13(18)8-10-19-3/h13H,4-11H2,1-3H3,(H,16,17)
• InChIKey: PBWJYKGAYZSWDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-(2-methoxyethyl)piperidine
• IUPAC传统名: 1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-2-(2-methoxyethyl)piperidine
• 别名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-(2-methoxyethyl)piperidine

理论计算性质

JChem

• Acid pKa: 14.463209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9481063
• LogD (pH = 7.4): 0.1466424
• Log P: 1.5942619
• 摩尔折射率: 78.8132 cm^3
• 极化性: 30.573952 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: 2.22
• LOG S: -2.03
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6