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

• ChemBase编号: 654678
• 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)c1cc(F)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1cccc(c1)F)CC1CCC(=O)N1
• InChI: InChI=1S/C26H33FN4O3/c1-29(19-23-8-9-25(32)28-23)18-20-4-2-7-24(16-20)34-15-14-30-10-12-31(13-11-30)26(33)21-5-3-6-22(27)17-21/h2-7,16-17,23H,8-15,18-19H2,1H3,(H,28,32)
• InChIKey: XWEOJSSIAJTPPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(3-{2-[4-(3-fluorobenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({[(3-{2-[4-(3-fluorobenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 5-{[(3-{2-[4-(3-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): -1.6150495
• LogD (pH = 7.4): 1.1581726
• Log P: 2.155139
• 摩尔折射率: 130.2503 cm^3
• 极化性: 49.837482 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: -1.86
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9