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

• ChemBase编号: 560574
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1cn(cc1)CC1CCN(Cc2c(OCCN(C)C)cccc2)CC1
• Canonical SMILES: CN(CCOc1ccccc1CN1CCC(CC1)Cn1cncc1)C
• InChI: InChI=1S/C20H30N4O/c1-22(2)13-14-25-20-6-4-3-5-19(20)16-23-10-7-18(8-11-23)15-24-12-9-21-17-24/h3-6,9,12,17-18H,7-8,10-11,13-16H2,1-2H3
• InChIKey: LVJJYOLNPYOSBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.227556
• LogD (pH = 7.4): -0.45627168
• Log P: 2.1513052
• 摩尔折射率: 103.2735 cm^3
• 极化性: 39.923836 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.28
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8