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

• ChemBase编号: 721378
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1ccc(cc1)C
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1ccc(cc1)C)CC1CCC(=O)N1
• InChI: InChI=1S/C27H36N4O3/c1-21-6-8-23(9-7-21)27(33)31-14-12-30(13-15-31)16-17-34-25-5-3-4-22(18-25)19-29(2)20-24-10-11-26(32)28-24/h3-9,18,24H,10-17,19-20H2,1-2H3,(H,28,32)
• InChIKey: LKSMKRJDOSEQBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({methyl[(3-{2-[4-(4-methylbenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({methyl[(3-{2-[4-(4-methylbenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl]amino}methyl)pyrrolidin-2-one
• 别名: 5-{[methyl(3-{2-[4-(4-methylbenzoyl)-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): -1.3161585
• LogD (pH = 7.4): 1.5190599
• Log P: 2.5258584
• 摩尔折射率: 135.0751 cm^3
• 极化性: 51.93634 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -2.04
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9