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

• ChemBase编号: 710063
• 分子式: C19H27FN4O2
• 平均质量: 362.4416832
• 单一同位素质量: 362.21180434
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccc(F)cc1)C1CCNCC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCNCC1)C
• InChI: InChI=1S/C19H27FN4O2/c1-23(2)11-12-24-17(25)19(22-18(24)26,15-7-9-21-10-8-15)13-14-3-5-16(20)6-4-14/h3-6,15,21H,7-13H2,1-2H3,(H,22,26)
• InChIKey: RQMLQKGMIWYOFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.088878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.774693
• LogD (pH = 7.4): -2.3574
• Log P: 0.98959833
• 摩尔折射率: 98.2303 cm^3
• 极化性: 37.95808 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 1.76
• LOG S: -3.35
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6