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

• ChemBase编号: 490790
• 分子式: C26H32FN3O3
• 平均质量: 453.5489832
• 单一同位素质量: 453.24277012
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2oc(cc2)C)CC1)Cc1ccc(F)cc1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)C1CCCC1)C1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C26H32FN3O3/c1-18-6-11-23(33-18)17-29-14-12-20(13-15-29)26(16-19-7-9-21(27)10-8-19)24(31)30(25(32)28-26)22-4-2-3-5-22/h6-11,20,22H,2-5,12-17H2,1H3,(H,28,32)
• InChIKey: DFTUXEKVHINIBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.674355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2809033
• LogD (pH = 7.4): 3.0487685
• Log P: 4.043596
• 摩尔折射率: 124.0723 cm^3
• 极化性: 47.60792 Å^3
• 极化表面积: 65.79 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: 4.44
• LOG S: -5.63
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6