5-(1-benzylpiperidin-4-yl)-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 369700
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2ccccc2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H33N3O4/c1-32-16-15-29-24(30)26(27-25(29)31,18-21-9-6-10-23(17-21)33-2)22-11-13-28(14-12-22)19-20-7-4-3-5-8-20/h3-10,17,22H,11-16,18-19H2,1-2H3,(H,27,31)
• InChIKey: NOOJLPAVNBRTCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-benzylpiperidin-4-yl)-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-benzylpiperidin-4-yl)-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione
• 别名: 5-(1-benzyl-4-piperidinyl)-5-(3-methoxybenzyl)-3-(2-methoxyethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.474039
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.017704405
• LogD (pH = 7.4): 1.7052178
• Log P: 3.0817373
• 摩尔折射率: 127.4088 cm^3
• 极化性: 49.555965 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.89
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7