5-{1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}-3-[(4-fluorophenyl)methyl]-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 379254
• 分子式: C29H31FN4O2
• 平均质量: 486.5804432
• 单一同位素质量: 486.24310447
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(Cc2cc(cc(c2)C)C)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C1CCN(CC1)Cc1cc(C)cc(c1)C)c1cccnc1
• InChI: InChI=1S/C29H31FN4O2/c1-20-14-21(2)16-23(15-20)18-33-12-9-24(10-13-33)29(25-4-3-11-31-17-25)27(35)34(28(36)32-29)19-22-5-7-26(30)8-6-22/h3-8,11,14-17,24H,9-10,12-13,18-19H2,1-2H3,(H,32,36)
• InChIKey: JHWNENUPBUEBEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}-3-[(4-fluorophenyl)methyl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}-3-[(4-fluorophenyl)methyl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(3,5-dimethylbenzyl)-4-piperidinyl]-3-(4-fluorobenzyl)-5-(3-pyridinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.307945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5341662
• LogD (pH = 7.4): 3.233674
• Log P: 4.461988
• 摩尔折射率: 137.9016 cm^3
• 极化性: 52.688732 Å^3
• 极化表面积: 65.54 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: 4.37
• LOG S: -6.8
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6