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

• ChemBase编号: 500372
• 分子式: C25H34N4O3S
• 平均质量: 470.62746
• 单一同位素质量: 470.23516197
• SMILES: N1(C(=O)Cc2cscc2)CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)Cc1cscc1)CC1CCC(=O)N1
• InChI: InChI=1S/C25H34N4O3S/c1-27(18-22-5-6-24(30)26-22)17-20-3-2-4-23(15-20)32-13-12-28-8-10-29(11-9-28)25(31)16-21-7-14-33-19-21/h2-4,7,14-15,19,22H,5-6,8-13,16-18H2,1H3,(H,26,30)
• InChIKey: SMNYUEFKRYVABA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[methyl({[3-(2-{4-[2-(thiophen-3-yl)acetyl]piperazin-1-yl}ethoxy)phenyl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{[methyl({[3-(2-{4-[2-(thiophen-3-yl)acetyl]piperazin-1-yl}ethoxy)phenyl]methyl})amino]methyl}pyrrolidin-2-one
• 别名: 5-{[methyl(3-{2-[4-(3-thienylacetyl)-1-piperazinyl]ethoxy}benzyl)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): -2.1557338
• LogD (pH = 7.4): 0.75234604
• Log P: 1.7730443
• 摩尔折射率: 131.1911 cm^3
• 极化性: 50.885223 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: 2.32
• LOG S: -1.31
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 10