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

• ChemBase编号: 629854
• 分子式: C21H34FN3O
• 平均质量: 363.5125632
• 单一同位素质量: 363.26859094
• SMILES: N1(Cc2c(F)cccc2)C(CN(C2CCN(CC2)C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H34FN3O/c1-17(2)23-10-7-19(8-11-23)25-13-12-24(20(16-25)9-14-26)15-18-5-3-4-6-21(18)22/h3-6,17,19-20,26H,7-16H2,1-2H3
• InChIKey: XRTCKJAOZAPAGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-4-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-fluorobenzyl)-4-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1916735
• LogD (pH = 7.4): -0.40630862
• Log P: 2.134278
• 摩尔折射率: 106.3136 cm^3
• 极化性: 41.34002 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: 3.0
• LOG S: -0.83
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5