5-[(3-methoxyphenyl)methyl]-3-methyl-5-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 422286
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2c(nc[nH]2)C)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C22H29N5O3/c1-15-19(24-14-23-15)13-27-9-7-17(8-10-27)22(20(28)26(2)21(29)25-22)12-16-5-4-6-18(11-16)30-3/h4-6,11,14,17H,7-10,12-13H2,1-3H3,(H,23,24)(H,25,29)
• InChIKey: WIBREZBZEAEEGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.390282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4219422
• LogD (pH = 7.4): 0.4423708
• Log P: 1.0616142
• 摩尔折射率: 113.7891 cm^3
• 极化性: 43.775272 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 1.2
• LOG S: -3.37
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 5