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

• ChemBase编号: 343234
• 分子式: C24H32FN3O
• 平均质量: 397.5287832
• 单一同位素质量: 397.25294088
• SMILES: N1(Cc2c(F)cccc2)C(CN(C2CCN(CC2)c2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H32FN3O/c25-24-9-5-4-6-20(24)18-27-15-16-28(19-23(27)12-17-29)22-10-13-26(14-11-22)21-7-2-1-3-8-21/h1-9,22-23,29H,10-19H2
• InChIKey: YKZYITYJODBZAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-4-(1-phenylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-(1-phenylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-fluorobenzyl)-4-(1-phenyl-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): 0.23131415
• LogD (pH = 7.4): 1.9558455
• Log P: 3.252015
• 摩尔折射率: 117.6447 cm^3
• 极化性: 45.02668 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: 3
• 质子供体: 1
• Log P: 4.17
• LOG S: -3.04
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6