2-{1-[(4-fluorophenyl)methyl]-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 822597
• 分子式: C22H27FN2O4
• 平均质量: 402.4591832
• 单一同位素质量: 402.19548557
• SMILES: N1(C(CN(Cc2cc3c(c(c2)OC)OCO3)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C22H27FN2O4/c1-27-20-10-17(11-21-22(20)29-15-28-21)12-24-7-8-25(19(14-24)6-9-26)13-16-2-4-18(23)5-3-16/h2-5,10-11,19,26H,6-9,12-15H2,1H3
• InChIKey: NLAGWUMJCNEOBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-fluorobenzyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37144455
• LogD (pH = 7.4): 2.068116
• Log P: 2.5241241
• 摩尔折射率: 108.5378 cm^3
• 极化性: 42.24632 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.48
• LOG S: -0.84
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6