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

• ChemBase编号: 355687
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: N1(C(CN(Cc2ccc(NC(=O)C)cc2)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C24H33N3O4/c1-18(29)25-21-6-4-19(5-7-21)15-26-9-10-27(22(17-26)8-11-28)16-20-12-23(30-2)14-24(13-20)31-3/h4-7,12-14,22,28H,8-11,15-17H2,1-3H3,(H,25,29)
• InChIKey: SKEOLJINUMEKPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.343455
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6540841
• LogD (pH = 7.4): 1.1130611
• Log P: 1.8382279
• 摩尔折射率: 123.8807 cm^3
• 极化性: 47.50586 Å^3
• 极化表面积: 74.27 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: 2
• Log P: 2.8
• LOG S: -1.59
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 7