3-cyclopentyl-5-(1-ethylpiperidin-4-yl)-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 547244
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)CC)Cc1ccc(F)cc1)C1CCCC1
• Canonical SMILES: CCN1CCC(CC1)C1(NC(=O)N(C1=O)C1CCCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H30FN3O2/c1-2-25-13-11-17(12-14-25)22(15-16-7-9-18(23)10-8-16)20(27)26(21(28)24-22)19-5-3-4-6-19/h7-10,17,19H,2-6,11-15H2,1H3,(H,24,28)
• InChIKey: PUHQLPBHISAZEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.05679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27954552
• LogD (pH = 7.4): 1.924326
• Log P: 3.4161227
• 摩尔折射率: 106.6677 cm^3
• 极化性: 41.216778 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.2
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4