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

• ChemBase编号: 581659
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O3/c19-14-3-1-12(2-4-14)11-13-7-9-22(10-8-13)16(23)6-5-15-17(24)21-18(25)20-15/h1-4,13,15H,5-11H2,(H2,20,21,24,25)
• InChIKey: SMHHAAGRIKKMOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.638481
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.264231
• LogD (pH = 7.4): 1.2617904
• Log P: 1.2642624
• 摩尔折射率: 89.549 cm^3
• 极化性: 34.264385 Å^3
• 极化表面积: 78.51 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: 1.42
• LOG S: -2.95
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5