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

• ChemBase编号: 484599
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2cc(F)ccc2)CC1)CCCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCC(CC1)C1(CCCc2ccccc2)NC(=O)NC1=O
• InChI: InChI=1S/C24H28FN3O2/c25-21-10-4-8-19(16-21)17-28-14-11-20(12-15-28)24(22(29)26-23(30)27-24)13-5-9-18-6-2-1-3-7-18/h1-4,6-8,10,16,20H,5,9,11-15,17H2,(H2,26,27,29,30)
• InChIKey: ZRKQRXLSKORKIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.179726
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5520543
• LogD (pH = 7.4): 3.322291
• Log P: 4.0945473
• 摩尔折射率: 114.4238 cm^3
• 极化性: 44.082596 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.81
• LOG S: -4.79
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7