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

• ChemBase编号: 661940
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: N1(C(CN(CC2=Cc3c(OC2)ccc(c3)OC)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)CC1=Cc2c(OC1)ccc(c2)OC
• InChI: InChI=1S/C24H36N2O3/c1-28-23-7-8-24-21(14-23)13-20(18-29-24)15-25-10-11-26(22(17-25)9-12-27)16-19-5-3-2-4-6-19/h7-8,13-14,19,22,27H,2-6,9-12,15-18H2,1H3
• InChIKey: IIMSVDZEPGIUPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28811824
• LogD (pH = 7.4): 1.0429342
• Log P: 3.0814106
• 摩尔折射率: 118.2641 cm^3
• 极化性: 46.152206 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: 3.72
• LOG S: -2.34
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6