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

• ChemBase编号: 363298
• 分子式: C28H34FN3O4
• 平均质量: 495.5856632
• 单一同位素质量: 495.2533348
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCc2ccc(cc2)C)CC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C28H34FN3O4/c1-20-3-5-21(6-4-20)9-12-25(33)31-15-13-23(14-16-31)28(19-22-7-10-24(29)11-8-22)26(34)32(17-18-36-2)27(35)30-28/h3-8,10-11,23H,9,12-19H2,1-2H3,(H,30,35)
• InChIKey: QQSZDNJKGLXBBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.829962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6768596
• LogD (pH = 7.4): 3.6767023
• Log P: 3.6768618
• 摩尔折射率: 135.1847 cm^3
• 极化性: 51.852905 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -5.22
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8