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

• ChemBase编号: 459434
• 分子式: C17H27FN2O2
• 平均质量: 310.4068832
• 单一同位素质量: 310.20565633
• SMILES: N1(C(CN(Cc2cc(c(cc2)F)OC)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C17H27FN2O2/c1-13(2)20-8-7-19(12-15(20)6-9-21)11-14-4-5-16(18)17(10-14)22-3/h4-5,10,13,15,21H,6-9,11-12H2,1-3H3
• InChIKey: QIHKBWFGBRJWMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1108304
• LogD (pH = 7.4): 0.5787901
• Log P: 1.9498006
• 摩尔折射率: 87.3257 cm^3
• 极化性: 33.855335 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: 2.83
• LOG S: -0.3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4