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

• ChemBase编号: 359579
• 分子式: C25H29ClFN3O3
• 平均质量: 473.9674632
• 单一同位素质量: 473.1881477
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c(cc(cc2)OC)F)CCN(c2ccc(cc2)Cl)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)N2CCN(CC2)c2ccc(cc2)Cl)CCC(=O)N1
• InChI: InChI=1S/C25H29ClFN3O3/c1-33-21-7-2-18(22(27)16-21)17-25(10-8-23(31)28-25)11-9-24(32)30-14-12-29(13-15-30)20-5-3-19(26)4-6-20/h2-7,16H,8-15,17H2,1H3,(H,28,31)
• InChIKey: UDWRGVHHGYLVIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.387769
• LogD (pH = 7.4): 3.388434
• Log P: 3.3884428
• 摩尔折射率: 126.3729 cm^3
• 极化性: 48.196278 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.50046
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 3.08
• LOG S: -4.1
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3