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

• ChemBase编号: 837337
• 分子式: C27H35FN4O3
• 平均质量: 482.5902032
• 单一同位素质量: 482.26931922
• SMILES: N1(C(=O)Cc2ccc(F)cc2)CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)Cc1ccc(cc1)F)CC1CCC(=O)N1
• InChI: InChI=1S/C27H35FN4O3/c1-30(20-24-9-10-26(33)29-24)19-22-3-2-4-25(17-22)35-16-15-31-11-13-32(14-12-31)27(34)18-21-5-7-23(28)8-6-21/h2-8,17,24H,9-16,18-20H2,1H3,(H,29,33)
• InChIKey: ICDPOLVBTPMICJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[3-(2-{4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-[({[3-(2-{4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• 别名: 5-{[[3-(2-{4-[(4-fluorophenyl)acetyl]-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): -1.8244052
• LogD (pH = 7.4): 1.1090578
• Log P: 2.1353045
• 摩尔折射率: 134.3017 cm^3
• 极化性: 51.888813 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -1.74
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 10