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

• ChemBase编号: 545631
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCC(CC1)Oc1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C19H25N3O5/c1-20-16(18(24)21(2)19(20)25)12-17(23)22-10-8-15(9-11-22)27-14-6-4-13(26-3)5-7-14/h4-7,15-16H,8-12H2,1-3H3
• InChIKey: PMRHYDNSTUWLDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185012
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.059033383
• LogD (pH = 7.4): 0.059033386
• Log P: 0.05903346
• 摩尔折射率: 97.4318 cm^3
• 极化性: 37.863766 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.54
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5