5-(1-benzylpiperidin-4-yl)-3-cyclopentyl-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 543396
• 分子式: C27H32FN3O2
• 平均质量: 449.5602832
• 单一同位素质量: 449.2478555
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccccc2)CC1)Cc1ccc(F)cc1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)C1CCCC1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H32FN3O2/c28-23-12-10-20(11-13-23)18-27(25(32)31(26(33)29-27)24-8-4-5-9-24)22-14-16-30(17-15-22)19-21-6-2-1-3-7-21/h1-3,6-7,10-13,22,24H,4-5,8-9,14-19H2,(H,29,33)
• InChIKey: OIYSUUPWFSRSBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.050152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7126895
• LogD (pH = 7.4): 3.396525
• Log P: 4.7837877
• 摩尔折射率: 126.5317 cm^3
• 极化性: 48.951237 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.76
• LOG S: -5.47
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6