3-({4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-4H-chromen-4-one

• ChemBase编号: 530101
• 分子式: C23H25FN2O3
• 平均质量: 396.4546032
• 单一同位素质量: 396.18492089
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CC(N(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C23H25FN2O3/c24-21-7-3-1-5-17(21)14-26-11-10-25(15-19(26)9-12-27)13-18-16-29-22-8-4-2-6-20(22)23(18)28/h1-8,16,19,27H,9-15H2
• InChIKey: LPCDKNXTWLPOLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-4H-chromen-4-one
• IUPAC传统名: 3-({4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)chromen-4-one
• 别名: 3-{[4-(2-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2231649
• LogD (pH = 7.4): 2.517587
• Log P: 2.636926
• 摩尔折射率: 110.8537 cm^3
• 极化性: 42.53002 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -1.65
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6