5-[1-(2,2-diphenylethyl)piperidin-4-yl]-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione

• ChemBase编号: 432593
• 分子式: C31H35N3O3
• 平均质量: 497.6279
• 单一同位素质量: 497.267842
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(CC(c2ccccc2)c2ccccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H35N3O3/c1-33-29(35)31(32-30(33)36,21-23-10-9-15-27(20-23)37-2)26-16-18-34(19-17-26)22-28(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-15,20,26,28H,16-19,21-22H2,1-2H3,(H,32,36)
• InChIKey: UWSUZVNZYAMBMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.473245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4831301
• LogD (pH = 7.4): 2.5756721
• Log P: 4.7601795
• 摩尔折射率: 145.6869 cm^3
• 极化性: 56.549297 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.73
• LOG S: -6.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7