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

• ChemBase编号: 458393
• 分子式: C28H32FN3O4
• 平均质量: 493.5697832
• 单一同位素质量: 493.23768474
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2c(C)cccc2)CC1)Cc1ccc(F)cc1)C1CCOC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)C1COCC1)C1CCN(CC1)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C28H32FN3O4/c1-19-4-2-3-5-21(19)16-25(33)31-13-10-22(11-14-31)28(17-20-6-8-23(29)9-7-20)26(34)32(27(35)30-28)24-12-15-36-18-24/h2-9,22,24H,10-18H2,1H3,(H,30,35)
• InChIKey: GQRPOKNAGQZLNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.754488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1804924
• LogD (pH = 7.4): 3.180305
• Log P: 3.1804948
• 摩尔折射率: 133.1503 cm^3
• 极化性: 51.132008 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: 3.49
• LOG S: -5.31
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6