3-(2-fluoroethyl)-5-(3-phenylpropyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 656084
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CCCc1ccccc1)CCF
• Canonical SMILES: FCCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C19H26FN3O2/c20-11-14-23-17(24)19(22-18(23)25,16-8-12-21-13-9-16)10-4-7-15-5-2-1-3-6-15/h1-3,5-6,16,21H,4,7-14H2,(H,22,25)
• InChIKey: RGAGKTKOONFZNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluoroethyl)-5-(3-phenylpropyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-fluoroethyl)-5-(3-phenylpropyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-(2-fluoroethyl)-5-(3-phenylpropyl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.104223
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9521088
• LogD (pH = 7.4): -0.28193212
• Log P: 1.9273475
• 摩尔折射率: 93.797 cm^3
• 极化性: 36.383896 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.09
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6