5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 343714
• 分子式: C27H39N3O4
• 平均质量: 469.61626
• 单一同位素质量: 469.29405674
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C27H39N3O4/c1-5-14-27(24(32)30(25(33)28-27)18-22-7-6-17-34-22)21-12-15-29(16-13-21)23(31)19-8-10-20(11-9-19)26(2,3)4/h8-11,21-22H,5-7,12-18H2,1-4H3,(H,28,33)
• InChIKey: MKMLVUVRZZOBSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-[1-(4-tert-butylbenzoyl)-4-piperidinyl]-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.457831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9173892
• LogD (pH = 7.4): 3.9173522
• Log P: 3.9173899
• 摩尔折射率: 131.6578 cm^3
• 极化性: 50.847588 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 3.15
• LOG S: -6.78
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5