5-{3-[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-[(4-methylphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 661329
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(C2N(C(=O)CCC3(NC(=O)CC3)Cc3ccc(cc3)C)CCCC2)n(ccn1)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCCC1c1nccn1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H32N4O2/c1-18-6-8-19(9-7-18)17-24(12-10-21(29)26-24)13-11-22(30)28-15-4-3-5-20(28)23-25-14-16-27(23)2/h6-9,14,16,20H,3-5,10-13,15,17H2,1-2H3,(H,26,29)
• InChIKey: DWIZOBKIHPZGFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-{3-[2-(1-methylimidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
• 别名: 5-(4-methylbenzyl)-5-{3-[2-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.385967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0325387
• LogD (pH = 7.4): 2.5248122
• Log P: 2.539717
• 摩尔折射率: 117.0595 cm^3
• 极化性: 45.158726 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -4.33
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6