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

• ChemBase编号: 592507
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: C1(=Cc2c(OC1)ccc(c2)OC)CN1CC(N(CC1)CCCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)CC1=Cc2c(OC1)ccc(c2)OC
• InChI: InChI=1S/C26H34N2O3/c1-30-25-9-10-26-23(17-25)16-22(20-31-26)18-27-13-14-28(24(19-27)11-15-29)12-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-10,16-17,24,29H,5,8,11-15,18-20H2,1H3
• InChIKey: VMVGWGCBOBCOLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-(3-phenylpropyl)-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): 0.33174118
• LogD (pH = 7.4): 2.004575
• Log P: 3.4248302
• 摩尔折射率: 126.4877 cm^3
• 极化性: 49.045807 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.16
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8