2-{4-[(6-chloro-2H-chromen-3-yl)methyl]-1-(cyclohexylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 470887
• 分子式: C23H33ClN2O2
• 平均质量: 404.97332
• 单一同位素质量: 404.22305599
• SMILES: N1(C(CN(CC2=Cc3c(OC2)ccc(c3)Cl)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)CC1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C23H33ClN2O2/c24-21-6-7-23-20(13-21)12-19(17-28-23)14-25-9-10-26(22(16-25)8-11-27)15-18-4-2-1-3-5-18/h6-7,12-13,18,22,27H,1-5,8-11,14-17H2
• InChIKey: WUJRPENQKYFDGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-chloro-2H-chromen-3-yl)methyl]-1-(cyclohexylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(6-chloro-2H-chromen-3-yl)methyl]-1-(cyclohexylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(6-chloro-2H-chromen-3-yl)methyl]-1-(cyclohexylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4736436
• LogD (pH = 7.4): 1.804771
• Log P: 3.8431265
• 摩尔折射率: 116.6057 cm^3
• 极化性: 45.486324 Å^3
• 极化表面积: 35.94 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: 4.03
• LOG S: -3.22
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6