4-(3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 378532
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N1(C(=O)CN(C(=O)CCC2(NC(=O)CC2)Cc2ccc(cc2)OC)CC1)Cc1cc(ccc1)C
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)N2CCN(C(=O)C2)Cc2cccc(c2)C)CCC(=O)N1
• InChI: InChI=1S/C27H33N3O4/c1-20-4-3-5-22(16-20)18-29-14-15-30(19-26(29)33)25(32)11-13-27(12-10-24(31)28-27)17-21-6-8-23(34-2)9-7-21/h3-9,16H,10-15,17-19H2,1-2H3,(H,28,31)
• InChIKey: ZDCOECIMIOUYCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-{3-[2-(4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-1-(3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.110361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0882185
• LogD (pH = 7.4): 2.0882187
• Log P: 2.0882187
• 摩尔折射率: 130.1881 cm^3
• 极化性: 50.313038 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -2.42
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7