3-(4-methylpiperazin-1-yl)-N-[(2-phenoxypyridin-3-yl)methyl]propanamide

• ChemBase编号: 359161
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(CNC(=O)CCN2CCN(CC2)C)cccn1)Oc1ccccc1
• Canonical SMILES: CN1CCN(CC1)CCC(=O)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-23-12-14-24(15-13-23)11-9-19(25)22-16-17-6-5-10-21-20(17)26-18-7-3-2-4-8-18/h2-8,10H,9,11-16H2,1H3,(H,22,25)
• InChIKey: JYLXIJKBFQLLFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylpiperazin-1-yl)-N-[(2-phenoxypyridin-3-yl)methyl]propanamide
• IUPAC传统名: 3-(4-methylpiperazin-1-yl)-N-[(2-phenoxypyridin-3-yl)methyl]propanamide
• 别名: 3-(4-methyl-1-piperazinyl)-N-[(2-phenoxy-3-pyridinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.261229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1924483
• LogD (pH = 7.4): 0.5378168
• Log P: 1.770564
• 摩尔折射率: 102.5511 cm^3
• 极化性: 39.865376 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.68
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7