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

• ChemBase编号: 373546
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(CC(c2ccccc2)C)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)CC(c1ccccc1)C
• InChI: InChI=1S/C26H33N3O3/c1-19(21-9-5-4-6-10-21)18-29-14-12-22(13-15-29)26(24(30)28(2)25(31)27-26)17-20-8-7-11-23(16-20)32-3/h4-11,16,19,22H,12-15,17-18H2,1-3H3,(H,27,31)
• InChIKey: IWBRLGJCNOMKDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.550279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4318968
• LogD (pH = 7.4): 1.808241
• Log P: 3.782347
• 摩尔折射率: 125.5919 cm^3
• 极化性: 48.78823 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.82
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6