5-{1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-4-yl}-5-propylimidazolidine-2,4-dione

• ChemBase编号: 629430
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2c(O)cccc2OC)CC1)CCC
• Canonical SMILES: CCCC1(NC(=O)NC1=O)C1CCN(CC1)Cc1c(O)cccc1OC
• InChI: InChI=1S/C19H27N3O4/c1-3-9-19(17(24)20-18(25)21-19)13-7-10-22(11-8-13)12-14-15(23)5-4-6-16(14)26-2/h4-6,13,23H,3,7-12H2,1-2H3,(H2,20,21,24,25)
• InChIKey: KQTCOUFMOPOWQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-4-yl}-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-4-yl}-5-propylimidazolidine-2,4-dione
• 别名: 5-[1-(2-hydroxy-6-methoxybenzyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 8.177646
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1367867
• LogD (pH = 7.4): 0.5107992
• Log P: 1.1164205
• 摩尔折射率: 97.9555 cm^3
• 极化性: 38.0573 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.81
• LOG S: -2.8
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6