1-[(3-fluorophenyl)methyl]-4-{[4-(2-hydroxyethoxy)phenyl]methyl}piperazin-2-one

• ChemBase编号: 508774
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: N1(C(=O)CN(Cc2ccc(cc2)OCCO)CC1)Cc1cc(F)ccc1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H23FN2O3/c21-18-3-1-2-17(12-18)14-23-9-8-22(15-20(23)25)13-16-4-6-19(7-5-16)26-11-10-24/h1-7,12,24H,8-11,13-15H2
• InChIKey: LBXBIWNCZCONKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-{[4-(2-hydroxyethoxy)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{[4-(2-hydroxyethoxy)phenyl]methyl}piperazin-2-one
• 别名: 1-(3-fluorobenzyl)-4-[4-(2-hydroxyethoxy)benzyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2943394
• LogD (pH = 7.4): 1.8655375
• Log P: 1.8809122
• 摩尔折射率: 97.9164 cm^3
• 极化性: 37.616188 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.16
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7