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

• ChemBase编号: 433137
• 分子式: C27H29F2N3O4
• 平均质量: 497.5336664
• 单一同位素质量: 497.21261286
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2c(F)cccc2)CC1)Cc1ccc(F)cc1)C1CCOC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)C1COCC1)C1CCN(CC1)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C27H29F2N3O4/c28-21-7-5-18(6-8-21)16-27(25(34)32(26(35)30-27)22-11-14-36-17-22)20-9-12-31(13-10-20)24(33)15-19-3-1-2-4-23(19)29/h1-8,20,22H,9-17H2,(H,30,35)
• InChIKey: KEHILQGDRSPNET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl}-5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl}-5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)imidazolidine-2,4-dione
• 别名: 5-(4-fluorobenzyl)-5-{1-[(2-fluorophenyl)acetyl]-4-piperidinyl}-3-(tetrahydro-3-furanyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.479695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8097708
• LogD (pH = 7.4): 2.8094182
• Log P: 2.8097754
• 摩尔折射率: 128.3255 cm^3
• 极化性: 49.096825 Å^3
• 极化表面积: 78.95 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: 3.19
• LOG S: -5.29
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6