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

• ChemBase编号: 597892
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(ncc[nH]1)C1CCN(Cc2ccc(cc2)OCCN(C)C)CC1
• Canonical SMILES: CN(CCOc1ccc(cc1)CN1CCC(CC1)c1ncc[nH]1)C
• InChI: InChI=1S/C19H28N4O/c1-22(2)13-14-24-18-5-3-16(4-6-18)15-23-11-7-17(8-12-23)19-20-9-10-21-19/h3-6,9-10,17H,7-8,11-15H2,1-2H3,(H,20,21)
• InChIKey: HQUPYNUGEVERPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.589832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.665695
• LogD (pH = 7.4): -0.70984244
• Log P: 2.0499127
• 摩尔折射率: 98.2747 cm^3
• 极化性: 38.081676 Å^3
• 极化表面积: 44.39 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: 1
• Log P: 1.43
• LOG S: -1.81
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7