2-(benzyloxy)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 617689
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)COCc2ccccc2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)COCc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-23-10-12-24(13-11-23)20-18(8-5-9-21-20)14-22-19(25)16-26-15-17-6-3-2-4-7-17/h2-9H,10-16H2,1H3,(H,22,25)
• InChIKey: PJTNRLNNWLANOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(benzyloxy)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(benzyloxy)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.169758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1953189
• LogD (pH = 7.4): 1.4910014
• Log P: 1.800161
• 摩尔折射率: 103.6765 cm^3
• 极化性: 39.42712 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.04
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7