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

• ChemBase编号: 336290
• 分子式: C25H33N3O5
• 平均质量: 455.54662
• 单一同位素质量: 455.24202117
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(C(=O)C)cc2)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C25H33N3O5/c1-3-12-25(23(31)28(24(32)26-25)16-21-5-4-15-33-21)20-10-13-27(14-11-20)22(30)19-8-6-18(7-9-19)17(2)29/h6-9,20-21H,3-5,10-16H2,1-2H3,(H,26,32)
• InChIKey: CEPAQAMZYDSOHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.323619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9299803
• LogD (pH = 7.4): 1.9299299
• Log P: 1.929981
• 摩尔折射率: 123.3947 cm^3
• 极化性: 47.331142 Å^3
• 极化表面积: 96.02 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -5.4
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 5