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

• ChemBase编号: 526690
• 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)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccsc1)CC1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C21H25ClN2O2S/c22-19-1-2-21-18(10-19)9-17(14-26-21)11-23-5-6-24(20(13-23)3-7-25)12-16-4-8-27-15-16/h1-2,4,8-10,15,20,25H,3,5-7,11-14H2
• InChIKey: QCDPANCERHKOSZ-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-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(6-chloro-2H-chromen-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(6-chloro-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73009753
• LogD (pH = 7.4): 2.498265
• Log P: 3.2337582
• 摩尔折射率: 112.5791 cm^3
• 极化性: 43.408726 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: -3.11
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6