5-(3-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-3-oxopropyl)-5-[(4-methylphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 603568
• 分子式: C26H32ClN3O2
• 平均质量: 454.00418
• 单一同位素质量: 453.21830496
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(cc2)C)CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(CC1)Cc1cccc(c1)Cl)Cc1ccc(cc1)C
• InChI: InChI=1S/C26H32ClN3O2/c1-20-5-7-21(8-6-20)18-26(11-9-24(31)28-26)12-10-25(32)30-15-13-29(14-16-30)19-22-3-2-4-23(27)17-22/h2-8,17H,9-16,18-19H2,1H3,(H,28,31)
• InChIKey: QUVZINSPGDNKIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-3-oxopropyl)-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-(3-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-3-oxopropyl)-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
• 别名: 5-{3-[4-(3-chlorobenzyl)-1-piperazinyl]-3-oxopropyl}-5-(4-methylbenzyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.497037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0025737
• LogD (pH = 7.4): 3.7257416
• Log P: 3.7501864
• 摩尔折射率: 128.8486 cm^3
• 极化性: 49.97079 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.54
• LOG S: -3.26
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7