2-{1-[(2-fluorophenyl)methyl]-4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 632916
• 分子式: C24H29FN2O3
• 平均质量: 412.4970632
• 单一同位素质量: 412.21622102
• SMILES: N1(Cc2c(F)cccc2)C(CN(CC2=Cc3c(OC2)c(OC)ccc3)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C24H29FN2O3/c1-29-23-8-4-6-19-13-18(17-30-24(19)23)14-26-10-11-27(21(16-26)9-12-28)15-20-5-2-3-7-22(20)25/h2-8,13,21,28H,9-12,14-17H2,1H3
• InChIKey: XROAHWPSGHPTKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-fluorobenzyl)-4-[(8-methoxy-2H-chromen-3-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6883133
• LogD (pH = 7.4): 2.3828819
• Log P: 2.8343024
• 摩尔折射率: 117.3481 cm^3
• 极化性: 45.06889 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.36
• LOG S: -2.02
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6