3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]-5-[1-(2-phenylethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 344439
• 分子式: C28H37FN4O2
• 平均质量: 480.6173832
• 单一同位素质量: 480.29005466
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)CCc1ccccc1)Cc1ccc(F)cc1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C28H37FN4O2/c1-31(2)16-6-17-33-26(34)28(30-27(33)35,21-23-9-11-25(29)12-10-23)24-14-19-32(20-15-24)18-13-22-7-4-3-5-8-22/h3-5,7-12,24H,6,13-21H2,1-2H3,(H,30,35)
• InChIKey: XFHBHYJAYURGNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]-5-[1-(2-phenylethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]-5-[1-(2-phenylethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-5-(4-fluorobenzyl)-5-[1-(2-phenylethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.159484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7690203
• LogD (pH = 7.4): 0.21383816
• Log P: 3.6339417
• 摩尔折射率: 137.758 cm^3
• 极化性: 52.972713 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: 3.37
• LOG S: -4.14
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 9