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

• ChemBase编号: 333451
• 分子式: C31H35N3O2
• 平均质量: 481.6285
• 单一同位素质量: 481.27292738
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(c3ccccc3)cc2)CCN(c2c(C)cccc2)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(CC1)c1ccccc1C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C31H35N3O2/c1-24-7-5-6-10-28(24)33-19-21-34(22-20-33)30(36)16-18-31(17-15-29(35)32-31)23-25-11-13-27(14-12-25)26-8-3-2-4-9-26/h2-14H,15-23H2,1H3,(H,32,35)
• InChIKey: MWTCTYITSQLIHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4606285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9542804
• LogD (pH = 7.4): 4.9599414
• Log P: 4.9600143
• 摩尔折射率: 145.0659 cm^3
• 极化性: 56.882484 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: 2
• 质子供体: 1
• Log P: 4.38
• LOG S: -5.6
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7