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

• ChemBase编号: 338049
• 分子式: C29H36N6O3
• 平均质量: 516.63454
• 单一同位素质量: 516.28488904
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1ccc(n2cncc2)cc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1ccc(cc1)n1cncc1)CC1CCC(=O)N1
• InChI: InChI=1S/C29H36N6O3/c1-32(21-25-7-10-28(36)31-25)20-23-3-2-4-27(19-23)38-18-17-33-13-15-34(16-14-33)29(37)24-5-8-26(9-6-24)35-12-11-30-22-35/h2-6,8-9,11-12,19,22,25H,7,10,13-18,20-21H2,1H3,(H,31,36)
• InChIKey: YEDWEYDUZXHPGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[3-(2-{4-[4-(1H-imidazol-1-yl)benzoyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-[({[3-(2-{4-[4-(imidazol-1-yl)benzoyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• 别名: 5-{[[3-(2-{4-[4-(1H-imidazol-1-yl)benzoyl]-1-piperazinyl}ethoxy)benzyl](methyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.288274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5486326
• LogD (pH = 7.4): 0.73453414
• Log P: 1.7756015
• 摩尔折射率: 157.9823 cm^3
• 极化性: 57.258007 Å^3
• 极化表面积: 82.94 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: 7
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.38
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 10