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

• ChemBase编号: 543342
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1ccc(cc1)O
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1ccc(cc1)O)CC1CCC(=O)N1
• InChI: InChI=1S/C26H34N4O4/c1-28(19-22-7-10-25(32)27-22)18-20-3-2-4-24(17-20)34-16-15-29-11-13-30(14-12-29)26(33)21-5-8-23(31)9-6-21/h2-6,8-9,17,22,31H,7,10-16,18-19H2,1H3,(H,27,32)
• InChIKey: TWNDFUBQXPTSCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.688757
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1064367
• LogD (pH = 7.4): 0.6804188
• Log P: 1.1053184
• 摩尔折射率: 132.0148 cm^3
• 极化性: 50.778862 Å^3
• 极化表面积: 85.35 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: 2.43
• LOG S: -1.4
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 9