5-{3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase编号: 603632
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C18H23N3O5/c1-25-12-2-4-13(5-3-12)26-14-8-10-21(11-9-14)16(22)7-6-15-17(23)20-18(24)19-15/h2-5,14-15H,6-11H2,1H3,(H2,19,20,23,24)
• InChIKey: RCLKRRZQIASXEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.637154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.09968894
• LogD (pH = 7.4): -0.10213706
• Log P: -0.09965747
• 摩尔折射率: 92.3934 cm^3
• 极化性: 36.033894 Å^3
• 极化表面积: 96.97 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: 2
• Log P: 0.53
• LOG S: -2.29
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6