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

• ChemBase编号: 554211
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: N1(C(CN(CC2=Cc3c(OC2)c(OC)ccc3)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C22H28N2O3S/c1-26-21-4-2-3-19-11-18(15-27-22(19)21)12-23-7-8-24(20(14-23)5-9-25)13-17-6-10-28-16-17/h2-4,6,10-11,16,20,25H,5,7-9,12-15H2,1H3
• InChIKey: KBZOBWVKCUSVEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-(3-thienylmethyl)-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): -0.037120987
• LogD (pH = 7.4): 1.7315546
• Log P: 2.4720423
• 摩尔折射率: 114.2375 cm^3
• 极化性: 44.067764 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: 3.87
• LOG S: -1.91
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6