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

• ChemBase编号: 336287
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(Cc2ccc(F)cc2)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H28FN3O2/c1-14(2)7-10-20(18(25)22-19(26)23-20)16-8-11-24(12-9-16)13-15-3-5-17(21)6-4-15/h3-6,14,16H,7-13H2,1-2H3,(H2,22,23,25,26)
• InChIKey: QURDSWWGUJONHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.188748
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6900065
• LogD (pH = 7.4): 2.4611876
• Log P: 3.2477624
• 摩尔折射率: 98.8774 cm^3
• 极化性: 38.262985 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.32
• LOG S: -3.9
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5