4-(1H-imidazol-2-yl)-1-({2-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl}methyl)piperidine

• ChemBase编号: 662242
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(ncc[nH]1)C1CCN(Cc2c(OCCN3CC(CCC3)C)cccc2)CC1
• Canonical SMILES: CC1CCCN(C1)CCOc1ccccc1CN1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C23H34N4O/c1-19-5-4-12-26(17-19)15-16-28-22-7-3-2-6-21(22)18-27-13-8-20(9-14-27)23-24-10-11-25-23/h2-3,6-7,10-11,19-20H,4-5,8-9,12-18H2,1H3,(H,24,25)
• InChIKey: MRKLCNOAYIHMPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-yl)-1-({2-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl}methyl)piperidine
• IUPAC传统名: 4-(1H-imidazol-2-yl)-1-({2-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl}methyl)piperidine
• 别名: 1-[2-(2-{[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl}phenoxy)ethyl]-3-methylpiperidine

理论计算性质

JChem

• Acid pKa: 13.589836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4360342
• LogD (pH = 7.4): 0.4394397
• Log P: 3.2652516
• 摩尔折射率: 114.8883 cm^3
• 极化性: 44.72604 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: 3.07
• LOG S: -3.6
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7