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

• ChemBase编号: 704801
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccc(F)cc1)C1CCNCC1)C1CCCC1
• Canonical SMILES: O=C1N(C2CCCC2)C(=O)NC1(Cc1ccc(cc1)F)C1CCNCC1
• InChI: InChI=1S/C20H26FN3O2/c21-16-7-5-14(6-8-16)13-20(15-9-11-22-12-10-15)18(25)24(19(26)23-20)17-3-1-2-4-17/h5-8,15,17,22H,1-4,9-13H2,(H,23,26)
• InChIKey: AJCSHQWBNDSIQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-5-[(4-fluorophenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-cyclopentyl-5-[(4-fluorophenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-cyclopentyl-5-(4-fluorobenzyl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.03508
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5448271
• LogD (pH = 7.4): 0.12540834
• Log P: 2.295963
• 摩尔折射率: 96.6244 cm^3
• 极化性: 37.544353 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.47
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4