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

• ChemBase编号: 443830
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(Cc2ccc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)C1(CCc2ccccc2)NC(=O)NC1=O
• InChI: InChI=1S/C25H31N3O2/c1-2-19-8-10-21(11-9-19)18-28-16-13-22(14-17-28)25(23(29)26-24(30)27-25)15-12-20-6-4-3-5-7-20/h3-11,22H,2,12-18H2,1H3,(H2,26,27,29,30)
• InChIKey: ZQVCAKGAJFDZNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.203333
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4218818
• LogD (pH = 7.4): 3.1186187
• Log P: 4.251943
• 摩尔折射率: 119.2486 cm^3
• 极化性: 46.27561 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 4.16
• LOG S: -5.04
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6