[1-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)piperidin-2-yl]methanamine

• ChemBase编号: 734673
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: N1(Cc2c(OCCN3CCN(CC3)C)cccc2)C(CN)CCCC1
• Canonical SMILES: NCC1CCCCN1Cc1ccccc1OCCN1CCN(CC1)C
• InChI: InChI=1S/C20H34N4O/c1-22-10-12-23(13-11-22)14-15-25-20-8-3-2-6-18(20)17-24-9-5-4-7-19(24)16-21/h2-3,6,8,19H,4-5,7,9-17,21H2,1H3
• InChIKey: DMUDIEIVRIWFSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)piperidin-2-yl]methanamine
• IUPAC传统名: [1-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)piperidin-2-yl]methanamine
• 别名: 1-(1-{2-[2-(4-methylpiperazin-1-yl)ethoxy]benzyl}piperidin-2-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.907018
• LogD (pH = 7.4): -1.1974033
• Log P: 1.7358848
• 摩尔折射率: 104.8951 cm^3
• 极化性: 41.461052 Å^3
• 极化表面积: 44.97 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.41
• 极化表面积: 44.97 Å^2
• 可自由旋转的化学键: 7