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

• ChemBase编号: 405386
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1(Cc2c(C)cccc2)C(CN(CC2=Cc3c(OC2)ccc(c3)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)CC1=Cc2c(OC1)ccc(c2)OC
• InChI: InChI=1S/C25H32N2O3/c1-19-5-3-4-6-21(19)16-27-11-10-26(17-23(27)9-12-28)15-20-13-22-14-24(29-2)7-8-25(22)30-18-20/h3-8,13-14,23,28H,9-12,15-18H2,1-2H3
• InChIKey: VOZDFMKRDAILGC-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-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-(2-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25594023
• LogD (pH = 7.4): 1.9891438
• Log P: 3.2050219
• 摩尔折射率: 122.1729 cm^3
• 极化性: 47.19743 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: 4.67
• LOG S: -2.12
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6