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

• ChemBase编号: 850431
• 分子式: C25H33FN4O4S
• 平均质量: 504.6173232
• 单一同位素质量: 504.22065478
• SMILES: S(=O)(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1cc(F)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)S(=O)(=O)c1cccc(c1)F)CC1CCC(=O)N1
• InChI: InChI=1S/C25H33FN4O4S/c1-28(19-22-8-9-25(31)27-22)18-20-4-2-6-23(16-20)34-15-14-29-10-12-30(13-11-29)35(32,33)24-7-3-5-21(26)17-24/h2-7,16-17,22H,8-15,18-19H2,1H3,(H,27,31)
• InChIKey: GOQNDSLPDRCMIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.288274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3409972
• LogD (pH = 7.4): 0.9537913
• Log P: 1.9105294
• 摩尔折射率: 133.3298 cm^3
• 极化性: 52.304157 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.21
• LOG S: -1.59
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 9