5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(4-methylpentanoyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 372864
• 分子式: C24H34FN3O4
• 平均质量: 447.5428632
• 单一同位素质量: 447.2533348
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCC(C)C)CC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)C(=O)CCC(C)C
• InChI: InChI=1S/C24H34FN3O4/c1-17(2)4-9-21(29)27-12-10-19(11-13-27)24(16-18-5-7-20(25)8-6-18)22(30)28(14-15-32-3)23(31)26-24/h5-8,17,19H,4,9-16H2,1-3H3,(H,26,31)
• InChIKey: QKSIRXCXXVRPST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.800642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7612214
• LogD (pH = 7.4): 2.7610533
• Log P: 2.761224
• 摩尔折射率: 119.1981 cm^3
• 极化性: 46.050426 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: 1.3
• LOG S: -4.0
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7