2-{4-[(2,4-difluorophenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 526836
• 分子式: C21H33F2N3O
• 平均质量: 381.5030264
• 单一同位素质量: 381.25916913
• SMILES: N1(C(CN(Cc2c(cc(cc2)F)F)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H33F2N3O/c1-16(2)25-8-5-19(6-9-25)26-11-10-24(15-20(26)7-12-27)14-17-3-4-18(22)13-21(17)23/h3-4,13,16,19-20,27H,5-12,14-15H2,1-2H3
• InChIKey: GAPQAKLBBWOITG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,4-difluorophenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,4-difluorophenyl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2,4-difluorobenzyl)-1-(1-isopropyl-4-piperidinyl)-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): -2.5758836
• LogD (pH = 7.4): 0.015006861
• Log P: 2.27698
• 摩尔折射率: 106.53 cm^3
• 极化性: 41.002415 Å^3
• 极化表面积: 29.95 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: 3.18
• LOG S: -1.4
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5