3-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 831003
• 分子式: C30H31N3O4
• 平均质量: 497.58484
• 单一同位素质量: 497.23145649
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(OCc2ccccc2)CCC1)c1ccccc1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccc1)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C30H31N3O4/c34-27(32-17-7-12-26(21-32)37-22-24-8-3-1-4-9-24)18-30(25-10-5-2-6-11-25)19-28(35)33(29(30)36)20-23-13-15-31-16-14-23/h1-6,8-11,13-16,26H,7,12,17-22H2
• InChIKey: NHTJIZYXKSSSAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[3-(benzyloxy)-1-piperidinyl]-2-oxoethyl}-3-phenyl-1-(4-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.566656
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.768158
• LogD (pH = 7.4): 2.8759913
• Log P: 2.8776083
• 摩尔折射率: 139.5536 cm^3
• 极化性: 54.272934 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.51
• LOG S: -5.83
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8