3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]-5-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 358012
• 分子式: C29H37FN4O2
• 平均质量: 492.6280832
• 单一同位素质量: 492.29005466
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)C/C=C/c1ccccc1)Cc1ccc(F)cc1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C29H37FN4O2/c1-32(2)17-7-19-34-27(35)29(31-28(34)36,22-24-11-13-26(30)14-12-24)25-15-20-33(21-16-25)18-6-10-23-8-4-3-5-9-23/h3-6,8-14,25H,7,15-22H2,1-2H3,(H,31,36)/b10-6+
• InChIKey: UWULJHTUKOTJCN-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]-5-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]-5-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-5-(4-fluorobenzyl)-5-{1-[(2E)-3-phenyl-2-propen-1-yl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.093289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9526489
• LogD (pH = 7.4): 1.248723
• Log P: 3.9927835
• 摩尔折射率: 143.3216 cm^3
• 极化性: 54.722927 Å^3
• 极化表面积: 55.89 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: 3.65
• LOG S: -4.61
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 9