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

• ChemBase编号: 342103
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(CN(CC2=Cc3c(OC2)ccc(c3)OC)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)CC1=Cc2c(OC1)ccc(c2)OC
• InChI: InChI=1S/C20H30N2O3/c1-15(2)22-8-7-21(13-18(22)6-9-23)12-16-10-17-11-19(24-3)4-5-20(17)25-14-16/h4-5,10-11,15,18,23H,6-9,12-14H2,1-3H3
• InChIKey: OHCFKXFRSXOZLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.368105
• LogD (pH = 7.4): 0.2956753
• Log P: 1.7405102
• 摩尔折射率: 101.6865 cm^3
• 极化性: 39.510265 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -0.97
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4