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

• ChemBase编号: 414586
• 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(c(OC)ccc2)OC)CC1)CCCc1ccccc1
• Canonical SMILES: COc1c(cccc1OC)CN1CCC(CC1)C1(CCCc2ccccc2)NC(=O)NC1=O
• InChI: InChI=1S/C26H33N3O4/c1-32-22-12-6-11-20(23(22)33-2)18-29-16-13-21(14-17-29)26(24(30)27-25(31)28-26)15-7-10-19-8-4-3-5-9-19/h3-6,8-9,11-12,21H,7,10,13-18H2,1-2H3,(H2,27,28,30,31)
• InChIKey: YJVVRNRMBXSJQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.177089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1578134
• LogD (pH = 7.4): 2.9225168
• Log P: 3.636503
• 摩尔折射率: 127.1338 cm^3
• 极化性: 49.466198 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: 3.32
• LOG S: -4.54
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7