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

• ChemBase编号: 319505
• 分子式: C25H37N3O5
• 平均质量: 459.57838
• 单一同位素质量: 459.2733213
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(c(OCC)ccc2)O)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C25H37N3O5/c1-3-12-25(23(30)28(24(31)26-25)17-20-8-6-15-33-20)19-10-13-27(14-11-19)16-18-7-5-9-21(22(18)29)32-4-2/h5,7,9,19-20,29H,3-4,6,8,10-17H2,1-2H3,(H,26,31)
• InChIKey: HPVSLFULVWGRIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.563439
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.24503113
• LogD (pH = 7.4): 1.3700854
• Log P: 2.3428538
• 摩尔折射率: 125.8555 cm^3
• 极化性: 49.06952 Å^3
• 极化表面积: 91.34 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: 6
• 质子供体: 2
• Log P: 2.36
• LOG S: -4.57
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5