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

• ChemBase编号: 569888
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: O1c2c(C=C(CN3CC(N(CCC(C)C)CC3)CCO)C1)cccc2OC
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C22H34N2O3/c1-17(2)7-9-24-11-10-23(15-20(24)8-12-25)14-18-13-19-5-4-6-21(26-3)22(19)27-16-18/h4-6,13,17,20,25H,7-12,14-16H2,1-3H3
• InChIKey: AKWDAVHUMIQZIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-(3-methylbutyl)-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): -0.7011168
• LogD (pH = 7.4): 0.80372983
• Log P: 2.5780454
• 摩尔折射率: 110.9413 cm^3
• 极化性: 43.199615 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -2.03
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6