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

• ChemBase编号: 667082
• 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)ccc(c3)OC)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)CC1=Cc2c(OC1)ccc(c2)OC
• InChI: InChI=1S/C22H28N2O3S/c1-26-20-4-5-22-18(12-20)11-17(16-27-22)13-23-7-8-24(19(14-23)6-9-25)15-21-3-2-10-28-21/h2-5,10-12,19,25H,6-9,13-16H2,1H3
• InChIKey: HXVQVSFPQOYDTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06695738
• LogD (pH = 7.4): 1.7069864
• Log P: 2.6044817
• 摩尔折射率: 114.0216 cm^3
• 极化性: 44.068 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: -1.88
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6