2-[4-({4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 495092
• 分子式: C22H28F2N2O3
• 平均质量: 406.4661264
• 单一同位素质量: 406.20679921
• SMILES: N1(C(CN(Cc2ccc(cc2)OCCO)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1ccc(cc1)OCCO
• InChI: InChI=1S/C22H28F2N2O3/c23-21-6-3-18(13-22(21)24)15-26-9-8-25(16-19(26)7-10-27)14-17-1-4-20(5-2-17)29-12-11-28/h1-6,13,19,27-28H,7-12,14-16H2
• InChIKey: HMJJTMNNPGHSFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[4-({4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenoxy]ethanol
• 别名: 2-{1-(3,4-difluorobenzyl)-4-[4-(2-hydroxyethoxy)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.040907
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.079302795
• LogD (pH = 7.4): 1.8095134
• Log P: 2.3534906
• 摩尔折射率: 109.2796 cm^3
• 极化性: 41.90925 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -1.49
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9