1-[4-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 380890
• 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(Cc2cc(OCCN3CCCCC3)ccc2)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C20H31N3O2/c1-18(24)23-12-10-22(11-13-23)17-19-6-5-7-20(16-19)25-15-14-21-8-3-2-4-9-21/h5-7,16H,2-4,8-15,17H2,1H3
• InChIKey: SNADJBQGGDORDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperazin-1-yl]ethanone
• 别名: 1-acetyl-4-[3-(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): -2.6210032
• LogD (pH = 7.4): 0.16317394
• Log P: 1.6999959
• 摩尔折射率: 101.5463 cm^3
• 极化性: 39.589317 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