5-({[(3-{2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 600672
• 分子式: C28H38N4O5
• 平均质量: 510.62512
• 单一同位素质量: 510.28422034
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCN(CC1)CCOc1cccc(c1)CN(CC1CCC(=O)N1)C
• InChI: InChI=1S/C28H38N4O5/c1-30(20-23-8-10-27(33)29-23)19-21-5-4-6-24(17-21)37-16-15-31-11-13-32(14-12-31)28(34)22-7-9-25(35-2)26(18-22)36-3/h4-7,9,17-18,23H,8,10-16,19-20H2,1-3H3,(H,29,33)
• InChIKey: TUZZCWRJFSTWFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(3-{2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({[(3-{2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 5-{[(3-{2-[4-(3,4-dimethoxybenzoyl)-1-piperazinyl]ethoxy}benzyl)(methyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.288274
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1035736
• LogD (pH = 7.4): 0.6961283
• Log P: 1.6970944
• 摩尔折射率: 142.9603 cm^3
• 极化性: 55.216965 Å^3
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.35
• LOG S: -1.28
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 9