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

• ChemBase编号: 731818
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N1(Cc2c(OCCN3CCN(CC3)C)cccc2)CC(N)CCC1
• Canonical SMILES: CN1CCN(CC1)CCOc1ccccc1CN1CCCC(C1)N
• InChI: InChI=1S/C19H32N4O/c1-21-9-11-22(12-10-21)13-14-24-19-7-3-2-5-17(19)15-23-8-4-6-18(20)16-23/h2-3,5,7,18H,4,6,8-16,20H2,1H3
• InChIKey: GDCKBYVAXUFNSE-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-3-amine
• IUPAC传统名: 1-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)piperidin-3-amine
• 别名: 1-{2-[2-(4-methylpiperazin-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): -5.1451187
• LogD (pH = 7.4): -1.7971443
• Log P: 1.2913162
• 摩尔折射率: 100.2941 cm^3
• 极化性: 39.615505 Å^3
• 极化表面积: 44.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.0
• 极化表面积: 44.97 Å^2
• 可自由旋转的化学键: 6