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

• ChemBase编号: 839218
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(CN(CC2=Cc3c(OC2)ccc(c3)OC)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)CC1=Cc2c(OC1)ccc(c2)OC
• InChI: InChI=1S/C21H32N2O3/c1-16(2)12-23-8-7-22(14-19(23)6-9-24)13-17-10-18-11-20(25-3)4-5-21(18)26-15-17/h4-5,10-11,16,19,24H,6-9,12-15H2,1-3H3
• InChIKey: VLWVQOPLJCMJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-{1-isobutyl-4-[(6-methoxy-2H-chromen-3-yl)methyl]-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): -1.0554985
• LogD (pH = 7.4): 0.46575442
• Log P: 2.2114305
• 摩尔折射率: 106.2633 cm^3
• 极化性: 41.35357 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: 2.52
• LOG S: -1.27
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5