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

• ChemBase编号: 376767
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: N1(C(CN(CC2=Cc3c(OC2)ccc(c3)OC)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)CC1=Cc2c(OC1)ccc(c2)OC
• InChI: InChI=1S/C26H34N2O4/c1-19-12-20(4-6-25(19)31-3)16-28-10-9-27(17-23(28)8-11-29)15-21-13-22-14-24(30-2)5-7-26(22)32-18-21/h4-7,12-14,23,29H,8-11,15-18H2,1-3H3
• InChIKey: ZIKAKBFEUDWMRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47827
• LogD (pH = 7.4): 2.251116
• Log P: 3.0473504
• 摩尔折射率: 128.6361 cm^3
• 极化性: 49.703587 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 4.64
• LOG S: -2.43
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6