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

• ChemBase编号: 346698
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(Cc2ncccc2C)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C30H32N4O3/c1-22-7-6-14-31-26(22)21-33-15-17-34(18-16-33)28(36)20-30(19-27(35)32(2)29(30)37)25-12-10-24(11-13-25)23-8-4-3-5-9-23/h3-14H,15-21H2,1-2H3
• InChIKey: KYCVGVCAPFYRPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.637491
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2521102
• LogD (pH = 7.4): 2.809035
• Log P: 2.8237844
• 摩尔折射率: 142.3916 cm^3
• 极化性: 56.39653 Å^3
• 极化表面积: 73.82 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: 0
• Log P: 3.7
• LOG S: -5.08
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6