3-(2-methylphenyl)-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 410910
• 分子式: C30H31N3O3
• 平均质量: 481.58544
• 单一同位素质量: 481.23654187
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCC(CC1)c1ccccc1)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccccc1)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C30H31N3O3/c1-22-8-5-6-12-26(22)30(19-28(35)33(29(30)36)21-23-9-7-15-31-20-23)18-27(34)32-16-13-25(14-17-32)24-10-3-2-4-11-24/h2-12,15,20,25H,13-14,16-19,21H2,1H3
• InChIKey: YXTFXBCCBQJUMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-methylphenyl)-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-(2-methylphenyl)-3-[2-oxo-2-(4-phenyl-1-piperidinyl)ethyl]-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.557655
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4473784
• LogD (pH = 7.4): 3.5181549
• Log P: 3.5191567
• 摩尔折射率: 138.5131 cm^3
• 极化性: 53.50837 Å^3
• 极化表面积: 70.58 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: 0
• Log P: 3.65
• LOG S: -5.99
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6