1-[3-({4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]ethan-1-one

• ChemBase编号: 743803
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: N1(C(CN(Cc2cc(C(=O)C)ccc2)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H32N2O4/c1-18(28)21-6-4-5-19(11-21)15-25-8-9-26(22(17-25)7-10-27)16-20-12-23(29-2)14-24(13-20)30-3/h4-6,11-14,22,27H,7-10,15-17H2,1-3H3
• InChIKey: NWJKEFRNNQJQBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]ethanone
• 别名: 1-(3-{[4-(3,5-dimethoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.684581
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.49094474
• LogD (pH = 7.4): 1.9593314
• Log P: 2.158165
• 摩尔折射率: 119.4205 cm^3
• 极化性: 46.362133 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.22
• LOG S: -0.96
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7