2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 451880
• 分子式: C19H31FN2O2
• 平均质量: 338.4600432
• 单一同位素质量: 338.23695646
• SMILES: N1(C(CN(Cc2cc(c(cc2)F)OC)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C19H31FN2O2/c1-15(2)6-8-22-10-9-21(14-17(22)7-11-23)13-16-4-5-18(20)19(12-16)24-3/h4-5,12,15,17,23H,6-11,13-14H2,1-3H3
• InChIKey: TZIKDJSMOFUICX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(4-fluoro-3-methoxybenzyl)-1-(3-methylbutyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46308324
• LogD (pH = 7.4): 1.0785186
• Log P: 2.7873356
• 摩尔折射率: 96.5805 cm^3
• 极化性: 37.534843 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -1.15
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6