3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 394968
• 分子式: C31H33N3O3
• 平均质量: 495.61202
• 单一同位素质量: 495.25219193
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1)CCc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C31H33N3O3/c35-28(33-18-14-25(15-19-33)21-24-9-3-1-4-10-24)22-31(26-11-5-2-6-12-26)23-29(36)34(30(31)37)20-16-27-13-7-8-17-32-27/h1-13,17,25H,14-16,18-23H2
• InChIKey: YNHCANSVAQVKTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 3-[2-(4-benzyl-1-piperidinyl)-2-oxoethyl]-3-phenyl-1-[2-(2-pyridinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.604534
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7248569
• LogD (pH = 7.4): 3.7682047
• Log P: 3.7687886
• 摩尔折射率: 142.2501 cm^3
• 极化性: 55.35549 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 3.91
• LOG S: -7.12
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 8