5-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-oxo-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}propyl)pyrrolidin-2-one

• ChemBase编号: 464016
• 分子式: C28H34FN3O3
• 平均质量: 479.5862632
• 单一同位素质量: 479.25842018
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c(ccc(c2)OC)F)CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N1)CCC(=O)N1CCN(CC1)C/C=C/c1ccccc1)F
• InChI: InChI=1S/C28H34FN3O3/c1-35-24-9-10-25(29)23(20-24)21-28(13-11-26(33)30-28)14-12-27(34)32-18-16-31(17-19-32)15-5-8-22-6-3-2-4-7-22/h2-10,20H,11-19,21H2,1H3,(H,30,33)/b8-5+
• InChIKey: AIARQPGZCOIQKB-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-oxo-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}propyl)pyrrolidin-2-one
• IUPAC传统名: 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-oxo-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}propyl)pyrrolidin-2-one
• 别名: 5-(2-fluoro-5-methoxybenzyl)-5-(3-oxo-3-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}propyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.5868845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1211007
• LogD (pH = 7.4): 3.1673992
• Log P: 3.2276666
• 摩尔折射率: 136.0008 cm^3
• 极化性: 52.033054 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -2.96
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8