3-{2-[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 521806
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(c2n(ccn2)C)CCCC1)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1ccncc1)(CC(=O)N1CCCCC1c1nccn1C)c1ccccc1C
• InChI: InChI=1S/C28H31N5O3/c1-20-7-3-4-8-22(20)28(18-25(35)33(27(28)36)19-21-10-12-29-13-11-21)17-24(34)32-15-6-5-9-23(32)26-30-14-16-31(26)2/h3-4,7-8,10-14,16,23H,5-6,9,15,17-19H2,1-2H3
• InChIKey: GLSFREFQFZDPHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[2-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-3-(2-methylphenyl)-1-(4-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.558096
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5965073
• LogD (pH = 7.4): 2.196614
• Log P: 2.2131355
• 摩尔折射率: 135.4059 cm^3
• 极化性: 52.08752 Å^3
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.64
• LOG S: -4.54
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 6