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

• ChemBase编号: 574681
• 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)CCOc2ccccc2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CCOc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-23-11-13-24(14-12-23)20-17(6-5-10-21-20)16-22-19(25)9-15-26-18-7-3-2-4-8-18/h2-8,10H,9,11-16H2,1H3,(H,22,25)
• InChIKey: KOTGVBFNKCIFDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.40657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.008242651
• LogD (pH = 7.4): 1.6945652
• Log P: 2.0037258
• 摩尔折射率: 103.272 cm^3
• 极化性: 39.41657 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: 1.5
• LOG S: -2.94
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7