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

• ChemBase编号: 373399
• 分子式: C29H40N4O4
• 平均质量: 508.6523
• 单一同位素质量: 508.30495578
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCN(CC1)CCOc1cccc(c1)CN(CC1CCC(=O)N1)C
• InChI: InChI=1S/C29H40N4O4/c1-31(22-25-11-12-28(34)30-25)21-23-6-5-8-26(20-23)37-19-18-32-14-16-33(17-15-32)29(35)13-10-24-7-3-4-9-27(24)36-2/h3-9,20,25H,10-19,21-22H2,1-2H3,(H,30,34)
• InChIKey: ZDQWYWMWEACQCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[3-(2-{4-[3-(2-methoxyphenyl)propanoyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-[({[3-(2-{4-[3-(2-methoxyphenyl)propanoyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• 别名: 5-{[[3-(2-{4-[3-(2-methoxyphenyl)propanoyl]-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): -1.6602764
• LogD (pH = 7.4): 1.2568663
• Log P: 2.2794998
• 摩尔折射率: 145.1495 cm^3
• 极化性: 56.590195 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -1.68
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 11