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

• ChemBase编号: 395901
• 分子式: C29H40N4O6
• 平均质量: 540.6511
• 单一同位素质量: 540.29478502
• SMILES: C(=O)(c1cc(c(c(c1)OC)OC)OC)N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CCN(CC1)CCOc1cccc(c1)CN(CC1CCC(=O)N1)C
• InChI: InChI=1S/C29H40N4O6/c1-31(20-23-8-9-27(34)30-23)19-21-6-5-7-24(16-21)39-15-14-32-10-12-33(13-11-32)29(35)22-17-25(36-2)28(38-4)26(18-22)37-3/h5-7,16-18,23H,8-15,19-20H2,1-4H3,(H,30,34)
• InChIKey: JDJTXWRDILIBHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.288274
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.2395835
• LogD (pH = 7.4): 0.54132485
• Log P: 1.5394232
• 摩尔折射率: 149.4235 cm^3
• 极化性: 57.748276 Å^3
• 极化表面积: 92.81 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.95
• LOG S: -1.45
• 极化表面积: 92.81 Å^2
• 可自由旋转的化学键: 9