N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}pent-4-enamide

• ChemBase编号: 634321
• 分子式: C17H23FN2O
• 平均质量: 290.3757232
• 单一同位素质量: 290.17944159
• SMILES: N1(Cc2c(F)cccc2)CC(NC(=O)CCC=C)CCC1
• Canonical SMILES: C=CCCC(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C17H23FN2O/c1-2-3-10-17(21)19-15-8-6-11-20(13-15)12-14-7-4-5-9-16(14)18/h2,4-5,7,9,15H,1,3,6,8,10-13H2,(H,19,21)
• InChIKey: PSQPWTNZZYIGNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}pent-4-enamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}pent-4-enamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-4-pentenamide

理论计算性质

JChem

• Acid pKa: 15.145594
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0564271
• LogD (pH = 7.4): 2.5876012
• Log P: 2.830457
• 摩尔折射率: 83.2949 cm^3
• 极化性: 31.995195 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.09
• LOG S: -2.72
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6