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

• ChemBase编号: 713326
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(c(CNC(=O)CCN2CCN(CC2)C)cccn1)Oc1c(F)cccc1
• Canonical SMILES: CN1CCN(CC1)CCC(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H25FN4O2/c1-24-11-13-25(14-12-24)10-8-19(26)23-15-16-5-4-9-22-20(16)27-18-7-3-2-6-17(18)21/h2-7,9H,8,10-15H2,1H3,(H,23,26)
• InChIKey: LGEODGGTDXTEIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 14.584274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0494354
• LogD (pH = 7.4): 0.6809136
• Log P: 1.9132658
• 摩尔折射率: 102.7675 cm^3
• 极化性: 39.524418 Å^3

Provided by Chembridge

• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.95