1-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)naphthalen-2-ol

• ChemBase编号: 845378
• 分子式: C24H27FN2O2
• 平均质量: 394.4817832
• 单一同位素质量: 394.20565633
• SMILES: c1(c2c(ccc1O)cccc2)CN1CC(N(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1c(O)ccc2c1cccc2
• InChI: InChI=1S/C24H27FN2O2/c25-20-8-5-18(6-9-20)15-27-13-12-26(16-21(27)11-14-28)17-23-22-4-2-1-3-19(22)7-10-24(23)29/h1-10,21,28-29H,11-17H2
• InChIKey: HPAHXJQSTSDATJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.070488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5395056
• LogD (pH = 7.4): 2.0584183
• Log P: 2.6775365
• 摩尔折射率: 114.7388 cm^3
• 极化性: 45.366 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 4.38
• LOG S: -2.56
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6