3-{2-[4-(1-hydroxypropyl)piperidin-1-yl]-2-oxoethyl}-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 485713
• 分子式: C27H32N2O4
• 平均质量: 448.55398
• 单一同位素质量: 448.23620751
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC(CC1)C(O)CC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCC(C1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1)O
• InChI: InChI=1S/C27H32N2O4/c1-3-23(30)21-13-15-29(16-14-21)25(32)18-27(17-24(31)28(2)26(27)33)22-11-9-20(10-12-22)19-7-5-4-6-8-19/h4-12,21,23,30H,3,13-18H2,1-2H3
• InChIKey: MXSLULFVWYUVQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.955628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5927284
• LogD (pH = 7.4): 2.5927286
• Log P: 2.5927286
• 摩尔折射率: 126.8519 cm^3
• 极化性: 50.544342 Å^3
• 极化表面积: 77.92 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: 2.63
• LOG S: -6.18
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5