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

• ChemBase编号: 379138
• 分子式: C26H30FN3O4
• 平均质量: 467.5325032
• 单一同位素质量: 467.22203468
• SMILES: N1(C(=O)CN(C(=O)CCC2(NC(=O)CC2)Cc2ccc(F)cc2)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H30FN3O4/c1-34-22-4-2-3-20(15-22)17-29-13-14-30(18-25(29)33)24(32)10-12-26(11-9-23(31)28-26)16-19-5-7-21(27)8-6-19/h2-8,15H,9-14,16-18H2,1H3,(H,28,31)
• InChIKey: BKUWKCQSZNMEFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5531225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.717499
• LogD (pH = 7.4): 1.717499
• Log P: 1.7174993
• 摩尔折射率: 125.3633 cm^3
• 极化性: 48.2391 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: 3.25
• LOG S: -2.22
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7