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

• ChemBase编号: 673727
• 分子式: C28H38N4O5
• 平均质量: 510.62512
• 单一同位素质量: 510.28422034
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2cc(CN(CC3NC(=O)CC3)C)ccc2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCN(CC1)CCOc1cccc(c1)CN(CC1CCC(=O)N1)C
• InChI: InChI=1S/C28H38N4O5/c1-30(20-22-10-11-26(33)29-22)19-21-6-4-7-23(18-21)37-17-16-31-12-14-32(15-13-31)28(34)24-8-5-9-25(35-2)27(24)36-3/h4-9,18,22H,10-17,19-20H2,1-3H3,(H,29,33)
• InChIKey: KZZSIBPTKOBNOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(3-{2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({[(3-{2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 5-{[(3-{2-[4-(2,3-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): -2.0327973
• LogD (pH = 7.4): 0.7050506
• Log P: 1.6970944
• 摩尔折射率: 142.9603 cm^3
• 极化性: 55.219643 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: -1.51
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 9