2-fluoro-N-{3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}benzamide

• ChemBase编号: 712650
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: c1(C(=O)NCCC(=O)N2CCN(c3cc(OC)ccc3)CC2)c(F)cccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C21H24FN3O3/c1-28-17-6-4-5-16(15-17)24-11-13-25(14-12-24)20(26)9-10-23-21(27)18-7-2-3-8-19(18)22/h2-8,15H,9-14H2,1H3,(H,23,27)
• InChIKey: QAJBNXOBQRHYDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}benzamide
• IUPAC传统名: 2-fluoro-N-{3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}benzamide
• 别名: 2-fluoro-N-{3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1259027
• LogD (pH = 7.4): 2.1262333
• Log P: 2.126238
• 摩尔折射率: 105.6609 cm^3
• 极化性: 39.47698 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.43
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6