2-[4-(2H-1,3-benzodioxol-4-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 438514
• 分子式: C21H24F2N2O3
• 平均质量: 390.4236664
• 单一同位素质量: 390.17549908
• SMILES: N1(C(CN(Cc2c3OCOc3ccc2)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cccc2c1OCO2
• InChI: InChI=1S/C21H24F2N2O3/c22-18-5-4-15(10-19(18)23)11-25-8-7-24(13-17(25)6-9-26)12-16-2-1-3-20-21(16)28-14-27-20/h1-5,10,17,26H,6-9,11-14H2
• InChIKey: KNPUVGSOOKMXBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-4-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-4-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(1,3-benzodioxol-4-ylmethyl)-1-(3,4-difluorobenzyl)-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): 0.95311296
• LogD (pH = 7.4): 2.5355618
• Log P: 2.8244975
• 摩尔折射率: 102.291 cm^3
• 极化性: 39.411827 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: 3.56
• LOG S: -1.79
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6