5-(3-methylbutyl)-5-{1-[4-(propan-2-yloxy)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 338271
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(C(=O)c2ccc(OC(C)C)cc2)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)c1ccc(cc1)OC(C)C)C
• InChI: InChI=1S/C23H33N3O4/c1-15(2)9-12-23(21(28)24-22(29)25-23)18-10-13-26(14-11-18)20(27)17-5-7-19(8-6-17)30-16(3)4/h5-8,15-16,18H,9-14H2,1-4H3,(H2,24,25,28,29)
• InChIKey: HJEHDZWFZMXWSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbutyl)-5-{1-[4-(propan-2-yloxy)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(4-isopropoxybenzoyl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 5-[1-(4-isopropoxybenzoyl)-4-piperidinyl]-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.176485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0773587
• LogD (pH = 7.4): 3.0766501
• Log P: 3.0773678
• 摩尔折射率: 114.6207 cm^3
• 极化性: 44.281048 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -5.57
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5