2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 424483
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(CN(Cc2cc(ccc2)C)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cccc(c1)C
• InChI: InChI=1S/C23H32N2O3/c1-18-5-4-6-19(11-18)15-24-8-9-25(21(17-24)7-10-26)16-20-12-22(27-2)14-23(13-20)28-3/h4-6,11-14,21,26H,7-10,15-17H2,1-3H3
• InChIKey: NDLFKLWAIDNOID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-(3-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): 0.3824739
• LogD (pH = 7.4): 2.1537743
• Log P: 3.113939
• 摩尔折射率: 114.0589 cm^3
• 极化性: 44.402905 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: 4.28
• LOG S: -1.37
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6