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

• ChemBase编号: 396889
• 分子式: C18H29FN2O2
• 平均质量: 324.4334632
• 单一同位素质量: 324.2213064
• SMILES: N1(C(CN(Cc2cc(c(cc2)F)OC)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C18H29FN2O2/c1-14(2)11-21-8-7-20(13-16(21)6-9-22)12-15-4-5-17(19)18(10-15)23-3/h4-5,10,14,16,22H,6-9,11-13H2,1-3H3
• InChIKey: IZIVNMJRFWDIRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(4-fluoro-3-methoxybenzyl)-1-isobutyl-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): -0.8156491
• LogD (pH = 7.4): 0.74209803
• Log P: 2.4207208
• 摩尔折射率: 91.9025 cm^3
• 极化性: 35.69476 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -0.66
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5