1-[(2-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-one

• ChemBase编号: 858453
• 分子式: C17H18FN3O
• 平均质量: 299.3427232
• 单一同位素质量: 299.14339043
• SMILES: N1(C(=O)CN(Cc2cnccc2)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C1CN(CCN1Cc1ccccc1F)Cc1cccnc1
• InChI: InChI=1S/C17H18FN3O/c18-16-6-2-1-5-15(16)12-21-9-8-20(13-17(21)22)11-14-4-3-7-19-10-14/h1-7,10H,8-9,11-13H2
• InChIKey: JPPZFYVFGZTSHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
• 别名: 1-(2-fluorobenzyl)-4-(3-pyridinylmethyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1462487
• LogD (pH = 7.4): 1.5039212
• Log P: 1.5110132
• 摩尔折射率: 83.004 cm^3
• 极化性: 31.72735 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.06
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4