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

• ChemBase编号: 435780
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: N1(C(=O)CCC=C)CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1
• Canonical SMILES: C=CCCC(=O)N1CCN(CC1)CCOc1cccc(c1)CN(CC1CCC(=O)N1)C
• InChI: InChI=1S/C24H36N4O3/c1-3-4-8-24(30)28-13-11-27(12-14-28)15-16-31-22-7-5-6-20(17-22)18-26(2)19-21-9-10-23(29)25-21/h3,5-7,17,21H,1,4,8-16,18-19H2,2H3,(H,25,29)
• InChIKey: AZYIBHFVVHDGSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({methyl[(3-{2-[4-(pent-4-enoyl)piperazin-1-yl]ethoxy}phenyl)methyl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({methyl[(3-{2-[4-(pent-4-enoyl)piperazin-1-yl]ethoxy}phenyl)methyl]amino}methyl)pyrrolidin-2-one
• 别名: 5-{[methyl(3-{2-[4-(4-pentenoyl)-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): -2.4958284
• LogD (pH = 7.4): 0.42131427
• Log P: 1.4439478
• 摩尔折射率: 123.2364 cm^3
• 极化性: 47.920315 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -0.54
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 11