3-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 485662
• 分子式: C31H30N2O4
• 平均质量: 494.5809
• 单一同位素质量: 494.22055745
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(C(=O)c2ccccc2)CCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccc1)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C31H30N2O4/c1-32-27(34)19-31(30(32)37,26-16-14-23(15-17-26)22-9-4-2-5-10-22)20-28(35)33-18-8-13-25(21-33)29(36)24-11-6-3-7-12-24/h2-7,9-12,14-17,25H,8,13,18-21H2,1H3
• InChIKey: PVTXNSYSQLRQHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(3-benzoyl-1-piperidinyl)-2-oxoethyl]-3-(4-biphenylyl)-1-methyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 16.392088
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.858228
• LogD (pH = 7.4): 3.858228
• Log P: 3.858228
• 摩尔折射率: 141.4118 cm^3
• 极化性: 55.89817 Å^3
• 极化表面积: 74.76 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: 4.6
• LOG S: -6.58
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 6