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

• ChemBase编号: 669988
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccc(F)cc1)C1CCNCC1)CCCO
• Canonical SMILES: OCCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCNCC1
• InChI: InChI=1S/C18H24FN3O3/c19-15-4-2-13(3-5-15)12-18(14-6-8-20-9-7-14)16(24)22(10-1-11-23)17(25)21-18/h2-5,14,20,23H,1,6-12H2,(H,21,25)
• InChIKey: UECHSGQSUWTZRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.966083
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5296636
• LogD (pH = 7.4): -1.8593446
• Log P: 0.29315457
• 摩尔折射率: 91.3689 cm^3
• 极化性: 35.248924 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 1.19
• LOG S: -2.76
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6