3-(but-2-yn-1-yl)-5-[1-(3-fluorobenzoyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 319014
• 分子式: C28H30FN3O3
• 平均质量: 475.5545032
• 单一同位素质量: 475.22712006
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(F)ccc2)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C28H30FN3O3/c1-2-3-17-32-26(34)28(30-27(32)35,16-8-11-21-9-5-4-6-10-21)23-14-18-31(19-15-23)25(33)22-12-7-13-24(29)20-22/h4-7,9-10,12-13,20,23H,8,11,14-19H2,1H3,(H,30,35)
• InChIKey: OOPGVEVVHKYSHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.100281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.739331
• LogD (pH = 7.4): 4.7392464
• Log P: 4.739332
• 摩尔折射率: 132.7306 cm^3
• 极化性: 49.83794 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -7.06
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8