3-(but-2-yn-1-yl)-5-{1-[3-(furan-2-yl)propanoyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 412665
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCc2occc2)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)C(=O)CCc1ccco1
• InChI: InChI=1S/C28H33N3O4/c1-2-3-18-31-26(33)28(29-27(31)34,17-7-11-22-9-5-4-6-10-22)23-15-19-30(20-16-23)25(32)14-13-24-12-8-21-35-24/h4-6,8-10,12,21,23H,7,11,13-20H2,1H3,(H,29,34)
• InChIKey: VOMQOMKDEJQCIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-{1-[3-(furan-2-yl)propanoyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-{1-[3-(furan-2-yl)propanoyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-{1-[3-(2-furyl)propanoyl]-4-piperidinyl}-5-(3-phenylpropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.33386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9257028
• LogD (pH = 7.4): 3.9256535
• Log P: 3.9257035
• 摩尔折射率: 133.7115 cm^3
• 极化性: 50.94003 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.99
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 10