1-[4-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 854603
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)C)CCN(Cc2c(OCCN3CCCCC3)cccc2)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccccc1OCCN1CCCCC1
• InChI: InChI=1S/C20H31N3O2/c1-18(24)23-13-11-22(12-14-23)17-19-7-3-4-8-20(19)25-16-15-21-9-5-2-6-10-21/h3-4,7-8H,2,5-6,9-17H2,1H3
• InChIKey: ICUNIZLOIVUIQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperazin-1-yl]ethanone
• 别名: 1-acetyl-4-[2-(2-piperidin-1-ylethoxy)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3447158
• LogD (pH = 7.4): 0.30283773
• Log P: 1.6999959
• 摩尔折射率: 101.5463 cm^3
• 极化性: 39.58953 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.5
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6