5-[(4-fluoro-3-methoxyphenyl)methyl]-5-{3-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 459613
• 分子式: C25H31FN4O3
• 平均质量: 454.5370432
• 单一同位素质量: 454.23801909
• SMILES: N1(c2nc(ccc2)C)CCN(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)CC1
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N2CCN(CC2)c2cccc(n2)C)CCC(=O)N1
• InChI: InChI=1S/C25H31FN4O3/c1-18-4-3-5-22(27-18)29-12-14-30(15-13-29)24(32)9-11-25(10-8-23(31)28-25)17-19-6-7-20(26)21(16-19)33-2/h3-7,16H,8-15,17H2,1-2H3,(H,28,31)
• InChIKey: YXZSGAQHIXMWEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluoro-3-methoxyphenyl)methyl]-5-{3-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC传统名: 5-[(4-fluoro-3-methoxyphenyl)methyl]-5-{3-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• 别名: 5-(4-fluoro-3-methoxybenzyl)-5-{3-[4-(6-methyl-2-pyridinyl)-1-piperazinyl]-3-oxopropyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.416926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78205854
• LogD (pH = 7.4): 2.087088
• Log P: 2.2925534
• 摩尔折射率: 124.3162 cm^3
• 极化性: 47.19349 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -4.13
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6