5-[(4-fluorophenyl)methyl]-3-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 790263
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccc(F)cc1)C1CCNCC1)Cc1n(ccn1)C
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)Cc1nccn1C)C1CCNCC1
• InChI: InChI=1S/C20H24FN5O2/c1-25-11-10-23-17(25)13-26-18(27)20(24-19(26)28,15-6-8-22-9-7-15)12-14-2-4-16(21)5-3-14/h2-5,10-11,15,22H,6-9,12-13H2,1H3,(H,24,28)
• InChIKey: HKRZYLCCTCEQQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluorophenyl)methyl]-3-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(4-fluorophenyl)methyl]-3-[(1-methylimidazol-2-yl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-(4-fluorobenzyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.852404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5385308
• LogD (pH = 7.4): -1.3434024
• Log P: 0.80476373
• 摩尔折射率: 102.0023 cm^3
• 极化性: 39.102684 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.35
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5