2-(4-{[3-(difluoromethoxy)phenyl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol

• ChemBase编号: 535442
• 分子式: C15H22F2N2O2
• 平均质量: 300.3441864
• 单一同位素质量: 300.16493439
• SMILES: N1(C(CN(Cc2cc(OC(F)F)ccc2)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cccc(c1)OC(F)F
• InChI: InChI=1S/C15H22F2N2O2/c1-18-6-7-19(11-13(18)5-8-20)10-12-3-2-4-14(9-12)21-15(16)17/h2-4,9,13,15,20H,5-8,10-11H2,1H3
• InChIKey: ANPXAOXBLQRFGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(difluoromethoxy)phenyl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(difluoromethoxy)phenyl]methyl}-1-methylpiperazin-2-yl)ethanol
• 别名: 2-{4-[3-(difluoromethoxy)benzyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8042742
• LogD (pH = 7.4): 0.96437013
• Log P: 1.9604739
• 摩尔折射率: 77.9508 cm^3
• 极化性: 29.960144 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 2.45
• LOG S: -2.48
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5