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

• ChemBase编号: 520769
• 分子式: C21H25ClN2O2S
• 平均质量: 404.9534
• 单一同位素质量: 404.13252673
• SMILES: N1(C(CN(CC2=Cc3c(OC2)ccc(c3)Cl)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)CC1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C21H25ClN2O2S/c22-18-3-4-21-17(11-18)10-16(15-26-21)12-23-6-7-24(19(13-23)5-8-25)14-20-2-1-9-27-20/h1-4,9-11,19,25H,5-8,12-15H2
• InChIKey: MADWWQPWNAMDTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-chloro-2H-chromen-3-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(6-chloro-2H-chromen-3-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(6-chloro-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6956932
• LogD (pH = 7.4): 2.4696538
• Log P: 3.3661978
• 摩尔折射率: 112.3632 cm^3
• 极化性: 43.411354 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -3.13
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6