1-({4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}methyl)piperidine-4-carbonitrile

• ChemBase编号: 617999
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N#CC1CCN(Cc2ccc(cc2)OCCN2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)CCOc1ccc(cc1)CN1CCC(CC1)C#N
• InChI: InChI=1S/C21H32N4O/c1-2-23-11-13-24(14-12-23)15-16-26-21-5-3-20(4-6-21)18-25-9-7-19(17-22)8-10-25/h3-6,19H,2,7-16,18H2,1H3
• InChIKey: ZTJQWTWQSAOHSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0177932
• LogD (pH = 7.4): 0.47287416
• Log P: 2.1106029
• 摩尔折射率: 107.2429 cm^3
• 极化性: 41.602016 Å^3
• 极化表面积: 42.74 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: 0
• Log P: 1.1
• LOG S: -2.0
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 7