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

• ChemBase编号: 437942
• 分子式: C30H31N3O3
• 平均质量: 481.58544
• 单一同位素质量: 481.23654187
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCC(CC1)c1ccccc1)c1ccccc1)CCc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccccc1)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C30H31N3O3/c34-27(32-18-14-24(15-19-32)23-9-3-1-4-10-23)21-30(25-11-5-2-6-12-25)22-28(35)33(29(30)36)20-16-26-13-7-8-17-31-26/h1-13,17,24H,14-16,18-22H2
• InChIKey: BLSVBXZPHDJOSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 3-[2-oxo-2-(4-phenyl-1-piperidinyl)ethyl]-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): 3.2802882
• LogD (pH = 7.4): 3.323636
• Log P: 3.32422
• 摩尔折射率: 137.6491 cm^3
• 极化性: 53.58852 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -7.03
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7