5-{1-[(4-ethoxyphenyl)methyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 387741
• 分子式: C25H37N3O4
• 平均质量: 443.57898
• 单一同位素质量: 443.27840668
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(cc2)OCC)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C25H37N3O4/c1-3-13-25(23(29)28(24(30)26-25)18-22-6-5-16-32-22)20-11-14-27(15-12-20)17-19-7-9-21(10-8-19)31-4-2/h7-10,20,22H,3-6,11-18H2,1-2H3,(H,26,30)
• InChIKey: FMNVEMSVDQZILH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-ethoxyphenyl)methyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(4-ethoxyphenyl)methyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-[1-(4-ethoxybenzyl)-4-piperidinyl]-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.61926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40354332
• LogD (pH = 7.4): 2.1658945
• Log P: 3.2148745
• 摩尔折射率: 123.8746 cm^3
• 极化性: 48.446815 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 3.14
• LOG S: -4.69
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5