1-({4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}methyl)piperidin-3-amine

• ChemBase编号: 561098
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: N1(Cc2ccc(cc2)OCCN2CCN(CC2)CC)CC(N)CCC1
• Canonical SMILES: CCN1CCN(CC1)CCOc1ccc(cc1)CN1CCCC(C1)N
• InChI: InChI=1S/C20H34N4O/c1-2-22-10-12-23(13-11-22)14-15-25-20-7-5-18(6-8-20)16-24-9-3-4-19(21)17-24/h5-8,19H,2-4,9-17,21H2,1H3
• InChIKey: LGHLTVAPNMOCGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}methyl)piperidin-3-amine
• IUPAC传统名: 1-({4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}methyl)piperidin-3-amine
• 别名: 1-{4-[2-(4-ethylpiperazin-1-yl)ethoxy]benzyl}piperidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.259642
• LogD (pH = 7.4): -1.691542
• Log P: 1.6481241
• 摩尔折射率: 105.0427 cm^3
• 极化性: 41.460808 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: 0.98
• LOG S: -1.56
• 极化表面积: 44.97 Å^2
• 可自由旋转的化学键: 7