3-{4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-1-yl}propanamide

• ChemBase编号: 865626
• 分子式: C15H22FN3O2
• 平均质量: 295.3524832
• 单一同位素质量: 295.16960518
• SMILES: c1(CN2CCN(CCC(=O)N)CC2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1CCN(CC1)CCC(=O)N)F
• InChI: InChI=1S/C15H22FN3O2/c1-21-13-2-3-14(16)12(10-13)11-19-8-6-18(7-9-19)5-4-15(17)20/h2-3,10H,4-9,11H2,1H3,(H2,17,20)
• InChIKey: CFNWQGPPJVGRGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-1-yl}propanamide
• IUPAC传统名: 3-{4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-1-yl}propanamide
• 别名: 3-[4-(2-fluoro-5-methoxybenzyl)piperazin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.90055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9550251
• LogD (pH = 7.4): -0.18107706
• Log P: 0.65484625
• 摩尔折射率: 79.9366 cm^3
• 极化性: 30.78277 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.11
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6