3-(but-2-yn-1-yl)-5-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 594974
• 分子式: C27H32FN3O3
• 平均质量: 465.5596832
• 单一同位素质量: 465.24277012
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)CC2=CCCCC2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C27H32FN3O3/c1-2-3-14-31-25(33)27(29-26(31)34,19-21-10-7-11-23(28)17-21)22-12-15-30(16-13-22)24(32)18-20-8-5-4-6-9-20/h7-8,10-11,17,22H,4-6,9,12-16,18-19H2,1H3,(H,29,34)
• InChIKey: RONDXSDCAOSPRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-5-(3-fluorobenzyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.732037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8925416
• LogD (pH = 7.4): 3.8923447
• Log P: 3.8925447
• 摩尔折射率: 129.4854 cm^3
• 极化性: 48.780537 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -6.73
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7