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

• ChemBase编号: 352612
• 分子式: C30H31N3O4
• 平均质量: 497.58484
• 单一同位素质量: 497.23145649
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC(C(c2ncccc2)O)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccn1)O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C30H31N3O4/c1-32-26(34)19-30(29(32)37,24-12-10-22(11-13-24)21-7-3-2-4-8-21)20-27(35)33-17-14-23(15-18-33)28(36)25-9-5-6-16-31-25/h2-13,16,23,28,36H,14-15,17-20H2,1H3
• InChIKey: MUOKQYLETMSGEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4044957
• LogD (pH = 7.4): 2.4531991
• Log P: 2.45386
• 摩尔折射率: 139.5879 cm^3
• 极化性: 55.553226 Å^3
• 极化表面积: 90.81 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -6.7
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 6