2-ethoxy-6-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol

• ChemBase编号: 776586
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: N1(C(CN(Cc2c(c(OCC)ccc2)O)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C22H29FN2O3/c1-2-28-21-5-3-4-18(22(21)27)15-24-11-12-25(20(16-24)10-13-26)14-17-6-8-19(23)9-7-17/h3-9,20,26-27H,2,10-16H2,1H3
• InChIKey: BYXGCYQRPBXMSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol
• IUPAC传统名: 2-ethoxy-6-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol
• 别名: 2-ethoxy-6-{[4-(4-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.300617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19918162
• LogD (pH = 7.4): 1.9546037
• Log P: 2.6179419
• 摩尔折射率: 109.5004 cm^3
• 极化性: 42.20935 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.58
• LOG S: -2.04
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6