1-benzyl-3-(2-methylphenyl)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione

• ChemBase编号: 370894
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(CCC1)C)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: CC1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C26H30N2O3/c1-19-9-8-14-27(17-19)23(29)15-26(22-13-7-6-10-20(22)2)16-24(30)28(25(26)31)18-21-11-4-3-5-12-21/h3-7,10-13,19H,8-9,14-18H2,1-2H3
• InChIKey: RLRJHFIUUBAGRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-(2-methylphenyl)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-benzyl-3-(2-methylphenyl)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• 别名: 1-benzyl-3-(2-methylphenyl)-3-[2-(3-methyl-1-piperidinyl)-2-oxoethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Log P: 3.680979
• 摩尔折射率: 120.498 cm^3
• 极化性: 46.654232 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.558125
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6809788
• LogD (pH = 7.4): 3.680979

Provided by Chembridge

• Log P: 4.25
• LOG S: -4.88
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0