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

• ChemBase编号: 437949
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2c(ccc(c2)OC)OC)CC1)CCCc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)C1(CCCc2ccccc2)NC(=O)NC1=O)OC
• InChI: InChI=1S/C26H33N3O4/c1-32-22-10-11-23(33-2)20(17-22)18-29-15-12-21(13-16-29)26(24(30)27-25(31)28-26)14-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-11,17,21H,6,9,12-16,18H2,1-2H3,(H2,27,28,30,31)
• InChIKey: VONBUFUPOYVTLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.176107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1874546
• LogD (pH = 7.4): 2.9486883
• Log P: 3.636503
• 摩尔折射率: 127.1338 cm^3
• 极化性: 49.463753 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 3.67
• LOG S: -4.34
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7