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

• ChemBase编号: 360558
• 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(Cc2cc(ccc2)C)CC1)Cc1ccc(F)cc1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C28H37FN4O2/c1-21-6-4-7-23(18-21)20-32-16-12-24(13-17-32)28(19-22-8-10-25(29)11-9-22)26(34)33(27(35)30-28)15-5-14-31(2)3/h4,6-11,18,24H,5,12-17,19-20H2,1-3H3,(H,30,35)
• InChIKey: VHLLDYDRLGOQAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.105908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4324892
• LogD (pH = 7.4): 0.6485253
• Log P: 3.8743486
• 摩尔折射率: 138.0442 cm^3
• 极化性: 52.96969 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.17
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 8