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

• ChemBase编号: 338333
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(Cc2cc(cc(c2)OC)OC)CC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)C2(CCc3ccccc3)NC(=O)NC2=O)cc(c1)OC
• InChI: InChI=1S/C25H31N3O4/c1-31-21-14-19(15-22(16-21)32-2)17-28-12-9-20(10-13-28)25(23(29)26-24(30)27-25)11-8-18-6-4-3-5-7-18/h3-7,14-16,20H,8-13,17H2,1-2H3,(H2,26,27,29,30)
• InChIKey: FTRNQFGMMUEVCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.174642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6080128
• LogD (pH = 7.4): 2.3803802
• Log P: 3.191934
• 摩尔折射率: 122.5328 cm^3
• 极化性: 47.699257 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.15
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6