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

• ChemBase编号: 483857
• 分子式: C28H32FN5O2
• 平均质量: 489.5843832
• 单一同位素质量: 489.25400351
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2nc3c([nH]2)cccc3)CC1)Cc1ccc(F)cc1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)C1CCCC1)C1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C28H32FN5O2/c29-21-11-9-19(10-12-21)17-28(26(35)34(27(36)32-28)22-5-1-2-6-22)20-13-15-33(16-14-20)18-25-30-23-7-3-4-8-24(23)31-25/h3-4,7-12,20,22H,1-2,5-6,13-18H2,(H,30,31)(H,32,36)
• InChIKey: WKRNUQSEJYVOAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-3-cyclopentyl-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-3-cyclopentyl-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• 别名: 5-[1-(1H-benzimidazol-2-ylmethyl)-4-piperidinyl]-3-cyclopentyl-5-(4-fluorobenzyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.809315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.434113
• LogD (pH = 7.4): 3.926236
• Log P: 4.143213
• 摩尔折射率: 134.7692 cm^3
• 极化性: 53.266026 Å^3
• 极化表面积: 81.33 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: 4.18
• LOG S: -5.7
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6