2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 438138
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2cc3c(OCCO3)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H27FN2O3/c23-20-4-2-1-3-18(20)15-25-9-8-24(16-19(25)7-10-26)14-17-5-6-21-22(13-17)28-12-11-27-21/h1-6,13,19,26H,7-12,14-16H2
• InChIKey: FISKBNHOSSBUQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorobenzyl)-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): 0.43350452
• LogD (pH = 7.4): 2.1255522
• Log P: 2.5716946
• 摩尔折射率: 107.2651 cm^3
• 极化性: 41.554455 Å^3
• 极化表面积: 45.17 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: 3.84
• LOG S: -1.07
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6