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

• ChemBase编号: 401504
• 分子式: C24H30FN3O3
• 平均质量: 427.5117032
• 单一同位素质量: 427.22712006
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(F)cccc1)C1CCN(CCC(c2oc(cc2)C)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1F)C1CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C24H30FN3O3/c1-16(21-8-7-17(2)31-21)9-12-28-13-10-19(11-14-28)24(22(29)26-23(30)27-24)15-18-5-3-4-6-20(18)25/h3-8,16,19H,9-15H2,1-2H3,(H2,26,27,29,30)
• InChIKey: AWGZMYJXGUQGEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7828245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2129653
• LogD (pH = 7.4): 1.8072774
• Log P: 2.9806623
• 摩尔折射率: 116.744 cm^3
• 极化性: 44.58427 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.51
• LOG S: -5.04
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7