2-(methoxymethyl)-1-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidine

• ChemBase编号: 485595
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(Cc2c(OCCN3CCCCC3)cccc2)C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1Cc1ccccc1OCCN1CCCCC1
• InChI: InChI=1S/C21H34N2O2/c1-24-18-20-10-5-8-14-23(20)17-19-9-3-4-11-21(19)25-16-15-22-12-6-2-7-13-22/h3-4,9,11,20H,2,5-8,10,12-18H2,1H3
• InChIKey: AEIZJJNBOOMKON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-1-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidine
• IUPAC传统名: 2-(methoxymethyl)-1-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidine
• 别名: 2-(methoxymethyl)-1-[2-(2-piperidin-1-ylethoxy)benzyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3881874
• LogD (pH = 7.4): 1.0540113
• Log P: 3.4891396
• 摩尔折射率: 104.0807 cm^3
• 极化性: 40.92837 Å^3
• 极化表面积: 24.94 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: 3.33
• LOG S: -3.56
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8