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

• ChemBase编号: 580342
• 分子式: C19H30FN3O
• 平均质量: 335.4594032
• 单一同位素质量: 335.23729082
• SMILES: N1(C(CN(Cc2cc(F)ccc2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cccc(c1)F
• InChI: InChI=1S/C19H30FN3O/c1-21-8-5-18(6-9-21)23-11-10-22(15-19(23)7-12-24)14-16-3-2-4-17(20)13-16/h2-4,13,18-19,24H,5-12,14-15H2,1H3
• InChIKey: DBUFGNDQBKRLII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-(3-fluorobenzyl)-1-(1-methyl-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): -3.7988172
• LogD (pH = 7.4): -0.73640925
• Log P: 1.360895
• 摩尔折射率: 97.1462 cm^3
• 极化性: 37.65574 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -0.11
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5