5-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione

• ChemBase编号: 436139
• 分子式: C24H28FN3O3
• 平均质量: 425.4958232
• 单一同位素质量: 425.21146999
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2c(F)cccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H28FN3O3/c1-27-22(29)24(26-23(27)30,15-17-6-5-8-20(14-17)31-2)19-10-12-28(13-11-19)16-18-7-3-4-9-21(18)25/h3-9,14,19H,10-13,15-16H2,1-2H3,(H,26,30)
• InChIKey: KEYYDZYLXPVHLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione
• 别名: 5-[1-(2-fluorobenzyl)-4-piperidinyl]-5-(3-methoxybenzyl)-3-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.860053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8616537
• LogD (pH = 7.4): 2.6179338
• Log P: 3.2714148
• 摩尔折射率: 116.5817 cm^3
• 极化性: 44.846863 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.29
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5