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

• ChemBase编号: 373467
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CC1)C1CCCCC1)c1ccccc1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCCCC1)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C28H34N4O3/c33-25(31-17-15-30(16-18-31)24-9-5-2-6-10-24)19-28(23-7-3-1-4-8-23)20-26(34)32(27(28)35)21-22-11-13-29-14-12-22/h1,3-4,7-8,11-14,24H,2,5-6,9-10,15-21H2
• InChIKey: MMAXLSXKJPQCKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-cyclohexyl-1-piperazinyl)-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): -0.40754473
• LogD (pH = 7.4): 1.4738009
• Log P: 2.3809364
• 摩尔折射率: 133.7506 cm^3
• 极化性: 52.155003 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: 3.38
• LOG S: -4.01
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6