3-(but-3-en-1-yl)-5-[(4-fluorophenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 384784
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccc(F)cc1)C1CCNCC1)CCC=C
• Canonical SMILES: C=CCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCNCC1
• InChI: InChI=1S/C19H24FN3O2/c1-2-3-12-23-17(24)19(22-18(23)25,15-8-10-21-11-9-15)13-14-4-6-16(20)7-5-14/h2,4-7,15,21H,1,3,8-13H2,(H,22,25)
• InChIKey: ZCLFOLWSVSDGOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-3-en-1-yl)-5-[(4-fluorophenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-3-en-1-yl)-5-[(4-fluorophenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-but-3-en-1-yl-5-(4-fluorobenzyl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.053121
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8796187
• LogD (pH = 7.4): -0.2093917
• Log P: 1.9707602
• 摩尔折射率: 94.1289 cm^3
• 极化性: 36.183372 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.18
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6