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

• ChemBase编号: 613803
• 分子式: C24H32FN5O3
• 平均质量: 457.5409832
• 单一同位素质量: 457.24891813
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)CCC2(NC(=O)CC2)Cc2c(ccc(c2)OC)F)CC1
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N2CCN(CC2)Cc2nccn2C)CCC(=O)N1)F
• InChI: InChI=1S/C24H32FN5O3/c1-28-10-9-26-21(28)17-29-11-13-30(14-12-29)23(32)6-8-24(7-5-22(31)27-24)16-18-15-19(33-2)3-4-20(18)25/h3-4,9-10,15H,5-8,11-14,16-17H2,1-2H3,(H,27,31)
• InChIKey: FOYPGCVZOLWAIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.564764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.183987
• LogD (pH = 7.4): 0.77461964
• Log P: 0.79612345
• 摩尔折射率: 122.8607 cm^3
• 极化性: 47.14261 Å^3
• 极化表面积: 79.7 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: 1.38
• LOG S: -1.52
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7