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

• ChemBase编号: 637759
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCC(CC1)c1cccc(c1)O
• InChI: InChI=1S/C17H21N3O4/c21-13-3-1-2-12(10-13)11-6-8-20(9-7-11)15(22)5-4-14-16(23)19-17(24)18-14/h1-3,10-11,14,21H,4-9H2,(H2,18,19,23,24)
• InChIKey: UPBPEEXFSYJMAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.235617
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.3733471
• LogD (pH = 7.4): 0.36716038
• Log P: 0.37342647
• 摩尔折射率: 86.7125 cm^3
• 极化性: 33.41739 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.18
• LOG S: -2.5
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4