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

• ChemBase编号: 681823
• 分子式: C21H34FN3O
• 平均质量: 363.5125632
• 单一同位素质量: 363.26859094
• SMILES: N1(C(CN(Cc2cc(F)ccc2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cccc(c1)F
• InChI: InChI=1S/C21H34FN3O/c1-17(2)24-9-6-20(7-10-24)25-12-11-23(16-21(25)8-13-26)15-18-4-3-5-19(22)14-18/h3-5,14,17,20-21,26H,6-13,15-16H2,1-2H3
• InChIKey: GXVUKRBRJUXEGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-fluorophenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-fluorophenyl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-(3-fluorobenzyl)-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): -3.2700782
• LogD (pH = 7.4): -0.37380084
• Log P: 2.134278
• 摩尔折射率: 106.3136 cm^3
• 极化性: 41.340157 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: 3.04
• LOG S: -0.76
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5