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

• ChemBase编号: 743870
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(F)cccc1)C1CCNCC1)CC1CC1
• Canonical SMILES: O=C1NC(C(=O)N1CC1CC1)(Cc1ccccc1F)C1CCNCC1
• InChI: InChI=1S/C19H24FN3O2/c20-16-4-2-1-3-14(16)11-19(15-7-9-21-10-8-15)17(24)23(18(25)22-19)12-13-5-6-13/h1-4,13,15,21H,5-12H2,(H,22,25)
• InChIKey: VAKNEVFKTNRGMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.002884
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1189479
• LogD (pH = 7.4): -0.44866988
• Log P: 1.710227
• 摩尔折射率: 92.1532 cm^3
• 极化性: 35.709457 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.5
• LOG S: -3.85
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5