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

• ChemBase编号: 329246
• 分子式: C27H34FN3O4
• 平均质量: 483.5749632
• 单一同位素质量: 483.2533348
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c(ccc(c2)OC)F)CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N1)CCC(=O)N1CCN(CC1)Cc1ccccc1OC)F
• InChI: InChI=1S/C27H34FN3O4/c1-34-22-7-8-23(28)21(17-22)18-27(11-9-25(32)29-27)12-10-26(33)31-15-13-30(14-16-31)19-20-5-3-4-6-24(20)35-2/h3-8,17H,9-16,18-19H2,1-2H3,(H,29,32)
• InChIKey: QHTFFZSNKFRLHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.551204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4022249
• LogD (pH = 7.4): 2.4063597
• Log P: 2.4600797
• 摩尔折射率: 132.1454 cm^3
• 极化性: 51.05337 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 3.45
• LOG S: -2.01
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7