[2-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}oxy)ethyl]dimethylamine

• ChemBase编号: 524528
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: c1(n(ccn1)CC)CN1CCC(CC1)OCCN(C)C
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)OCCN(C)C
• InChI: InChI=1S/C15H28N4O/c1-4-19-10-7-16-15(19)13-18-8-5-14(6-9-18)20-12-11-17(2)3/h7,10,14H,4-6,8-9,11-13H2,1-3H3
• InChIKey: JXGMFMWJAHNIIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}oxy)ethyl]dimethylamine
• IUPAC传统名: [2-({1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl}oxy)ethyl]dimethylamine
• 别名: 2-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}oxy)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.338904
• LogD (pH = 7.4): -1.276576
• Log P: 0.42965364
• 摩尔折射率: 83.0224 cm^3
• 极化性: 32.174282 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.16
• LOG S: -0.37
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7