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

• ChemBase编号: 635969
• 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)CCn1cncc1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)CCn1cncc1)C1CCNCC1
• InChI: InChI=1S/C20H24FN5O2/c21-17-3-1-15(2-4-17)13-20(16-5-7-22-8-6-16)18(27)26(19(28)24-20)12-11-25-10-9-23-14-25/h1-4,9-10,14,16,22H,5-8,11-13H2,(H,24,28)
• InChIKey: XEPNVNXCDLZDOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.887327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5242577
• LogD (pH = 7.4): -1.3895578
• Log P: 0.81706303
• 摩尔折射率: 102.1517 cm^3
• 极化性: 39.18203 Å^3
• 极化表面积: 79.26 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: 1.49
• LOG S: -3.28
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6