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

• ChemBase编号: 360502
• 分子式: C26H30FN3O5
• 平均质量: 483.5319032
• 单一同位素质量: 483.2169493
• SMILES: N1(C(=O)CN(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C26H30FN3O5/c1-34-20-5-3-4-19(15-20)30-13-12-29(17-25(30)33)24(32)9-11-26(10-8-23(31)28-26)16-18-6-7-21(27)22(14-18)35-2/h3-7,14-15H,8-13,16-17H2,1-2H3,(H,28,31)
• InChIKey: VMRXTCXHGNUVNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.320994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4933132
• LogD (pH = 7.4): 1.4933128
• Log P: 1.4933133
• 摩尔折射率: 126.9915 cm^3
• 极化性: 48.937283 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.02
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6