2-{1-[(3,4-difluorophenyl)methyl]-4-(quinoxalin-5-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 684738
• 分子式: C22H24F2N4O
• 平均质量: 398.4489664
• 单一同位素质量: 398.19181785
• SMILES: N1(C(CN(Cc2c3nccnc3ccc2)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cccc2c1nccn2
• InChI: InChI=1S/C22H24F2N4O/c23-19-5-4-16(12-20(19)24)13-28-10-9-27(15-18(28)6-11-29)14-17-2-1-3-21-22(17)26-8-7-25-21/h1-5,7-8,12,18,29H,6,9-11,13-15H2
• InChIKey: RGIHQPNXDXVYNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(quinoxalin-5-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(quinoxalin-5-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,4-difluorobenzyl)-4-(5-quinoxalinylmethyl)-2-piperazinyl]ethanol

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): 0.03281327
• LogD (pH = 7.4): 1.7999569
• Log P: 2.5270965
• 摩尔折射率: 107.9165 cm^3
• 极化性: 42.617424 Å^3
• 极化表面积: 52.49 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: 3.13
• LOG S: -2.33
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6