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

• ChemBase编号: 514108
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(c2n(ccn2)C)CCCC1)c1ccccc1)Cc1ccncc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1ccncc1)(CC(=O)N1CCCCC1c1nccn1C)c1ccccc1
• InChI: InChI=1S/C27H29N5O3/c1-30-16-14-29-25(30)22-9-5-6-15-31(22)23(33)17-27(21-7-3-2-4-8-21)18-24(34)32(26(27)35)19-20-10-12-28-13-11-20/h2-4,7-8,10-14,16,22H,5-6,9,15,17-19H2,1H3
• InChIKey: SQKSHIUFXQRGMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.566643
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.083086
• LogD (pH = 7.4): 1.6831926
• Log P: 1.6997142
• 摩尔折射率: 130.3647 cm^3
• 极化性: 50.324635 Å^3
• 极化表面积: 88.4 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: 6
• 质子供体: 0
• Log P: 1.19
• LOG S: -4.46
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 6