5-[(3-methoxyphenyl)methyl]-3-methyl-5-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 330252
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2c3nccnc3ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C26H29N5O3/c1-30-24(32)26(29-25(30)33,16-18-5-3-7-21(15-18)34-2)20-9-13-31(14-10-20)17-19-6-4-8-22-23(19)28-12-11-27-22/h3-8,11-12,15,20H,9-10,13-14,16-17H2,1-2H3,(H,29,33)
• InChIKey: DFMUWKAGJNPWEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-methoxyphenyl)methyl]-3-methyl-5-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[(3-methoxyphenyl)methyl]-3-methyl-5-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(3-methoxybenzyl)-3-methyl-5-[1-(5-quinoxalinylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.290439
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.57693154
• LogD (pH = 7.4): 1.125713
• Log P: 2.4545455
• 摩尔折射率: 127.7577 cm^3
• 极化性: 50.90613 Å^3
• 极化表面积: 87.66 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: 1
• Log P: 2.29
• LOG S: -4.2
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5