2-{1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 414915
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(CN(Cc2ccc(cc2)OC)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H30N2O3/c1-26-21-8-6-18(7-9-21)15-23-11-12-24(20(17-23)10-13-25)16-19-4-3-5-22(14-19)27-2/h3-9,14,20,25H,10-13,15-17H2,1-2H3
• InChIKey: SMTOTAGCKNAJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(3-methoxybenzyl)-4-(4-methoxybenzyl)-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): 0.01273595
• LogD (pH = 7.4): 1.7864963
• Log P: 2.6005175
• 摩尔折射率: 109.0177 cm^3
• 极化性: 42.636806 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: 3.61
• LOG S: -0.67
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6