1-({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)piperidine-3-carbonitrile

• ChemBase编号: 685432
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(Cc2c(OCCCN3CCN(CC3)C)cccc2)CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)Cc1ccccc1OCCCN1CCN(CC1)C
• InChI: InChI=1S/C21H32N4O/c1-23-11-13-24(14-12-23)10-5-15-26-21-8-3-2-7-20(21)18-25-9-4-6-19(16-22)17-25/h2-3,7-8,19H,4-6,9-15,17-18H2,1H3
• InChIKey: JTDASDURFMOAMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)piperidine-3-carbonitrile
• IUPAC传统名: 1-({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)piperidine-3-carbonitrile
• 别名: 1-{2-[3-(4-methylpiperazin-1-yl)propoxy]benzyl}piperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7388393
• LogD (pH = 7.4): 0.7964065
• Log P: 1.9696621
• 摩尔折射率: 107.2057 cm^3
• 极化性: 41.60232 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