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

• ChemBase编号: 434483
• 分子式: C24H27F2N3O3
• 平均质量: 443.4862864
• 单一同位素质量: 443.20204818
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2cc(cc(c2)F)F)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C24H27F2N3O3/c1-28-22(30)24(27-23(28)31,14-16-4-3-5-21(12-16)32-2)18-6-8-29(9-7-18)15-17-10-19(25)13-20(26)11-17/h3-5,10-13,18H,6-9,14-15H2,1-2H3,(H,27,31)
• InChIKey: IYSPNCWPZTYDII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.754213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4061625
• LogD (pH = 7.4): 3.0501082
• Log P: 3.4141166
• 摩尔折射率: 116.7981 cm^3
• 极化性: 44.55474 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: 3.44
• LOG S: -4.83
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5