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

• ChemBase编号: 844012
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(C(CN(CC2=Cc3c(OC2)c(OC)ccc3)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C23H34N2O3/c1-27-22-9-5-6-19-14-18(17-28-23(19)22)15-24-11-12-25(21(16-24)10-13-26)20-7-3-2-4-8-20/h5-6,9,14,20-21,26H,2-4,7-8,10-13,15-17H2,1H3
• InChIKey: FYWODYZHEGZQKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6077117
• LogD (pH = 7.4): 0.71115845
• Log P: 2.7663977
• 摩尔折射率: 113.5333 cm^3
• 极化性: 44.311054 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5