5-[(2-fluoro-4-methoxyphenyl)methyl]-5-{3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 353750
• 分子式: C25H31FN4O4
• 平均质量: 470.5364432
• 单一同位素质量: 470.23293371
• SMILES: c1(C(=O)C2CN(C(=O)CCC3(NC(=O)CC3)Cc3c(cc(cc3)OC)F)CCC2)n(ccn1)C
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)N2CCCC(C2)C(=O)c2nccn2C)CCC(=O)N1
• InChI: InChI=1S/C25H31FN4O4/c1-29-13-11-27-24(29)23(33)18-4-3-12-30(16-18)22(32)8-10-25(9-7-21(31)28-25)15-17-5-6-19(34-2)14-20(17)26/h5-6,11,13-14,18H,3-4,7-10,12,15-16H2,1-2H3,(H,28,31)
• InChIKey: PIPQEXQCINSPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-fluoro-4-methoxyphenyl)methyl]-5-{3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC传统名: 5-[(2-fluoro-4-methoxyphenyl)methyl]-5-{3-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• 别名: 5-(2-fluoro-4-methoxybenzyl)-5-(3-{3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}-3-oxopropyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.353463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4959748
• LogD (pH = 7.4): 1.5119575
• Log P: 1.5121664
• 摩尔折射率: 124.3932 cm^3
• 极化性: 47.552967 Å^3
• 极化表面积: 93.53 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: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.99
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7