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

• ChemBase编号: 728940
• 分子式: C26H33FN4O3
• 平均质量: 468.5636232
• 单一同位素质量: 468.25366916
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1ccc(cc1)F)CC1CCC(=O)N1
• InChI: InChI=1S/C26H33FN4O3/c1-29(19-23-9-10-25(32)28-23)18-20-3-2-4-24(17-20)34-16-15-30-11-13-31(14-12-30)26(33)21-5-7-22(27)8-6-21/h2-8,17,23H,9-16,18-19H2,1H3,(H,28,32)
• InChIKey: ADQXWPJPJGPSAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.288274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6465523
• LogD (pH = 7.4): 1.1540341
• Log P: 2.155139
• 摩尔折射率: 130.2503 cm^3
• 极化性: 49.836773 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -1.85
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9