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

• ChemBase编号: 373311
• 分子式: C26H28N4O3S
• 平均质量: 476.59052
• 单一同位素质量: 476.18821178
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(c2n(ccn2)C)CCCC1)c1ccccc1)Cc1sccc1
• Canonical SMILES: O=C(N1CCCCC1c1nccn1C)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C26H28N4O3S/c1-28-14-12-27-24(28)21-11-5-6-13-29(21)22(31)16-26(19-8-3-2-4-9-19)17-23(32)30(25(26)33)18-20-10-7-15-34-20/h2-4,7-10,12,14-15,21H,5-6,11,13,16-18H2,1H3
• InChIKey: TUFOZQUJSMYAJZ-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-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[2-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-3-phenyl-1-(2-thienylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.559677
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3230898
• LogD (pH = 7.4): 2.8153634
• Log P: 2.830268
• 摩尔折射率: 129.4115 cm^3
• 极化性: 49.890266 Å^3
• 极化表面积: 75.51 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: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -5.2
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6