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

• ChemBase编号: 716720
• 分子式: C32H37FN4O3
• 平均质量: 544.6595832
• 单一同位素质量: 544.28496928
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1ccc(cc1)c1cccc(c1)F)CC1CCC(=O)N1
• InChI: InChI=1S/C32H37FN4O3/c1-35(23-29-12-13-31(38)34-29)22-24-4-2-7-30(20-24)40-19-18-36-14-16-37(17-15-36)32(39)26-10-8-25(9-11-26)27-5-3-6-28(33)21-27/h2-11,20-21,29H,12-19,22-23H2,1H3,(H,34,38)
• InChIKey: WGVVALOVVYUEGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[3-(2-{4-[4-(3-fluorophenyl)benzoyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-[({[3-(2-{4-[4-(3-fluorophenyl)benzoyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• 别名: 5-{[[3-(2-{4-[(3'-fluoro-4-biphenylyl)carbonyl]-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): -0.016301678
• LogD (pH = 7.4): 2.7989185
• Log P: 3.8023643
• 摩尔折射率: 155.3865 cm^3
• 极化性: 60.767998 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.6
• LOG S: -3.78
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 10