5-(1-cyclopentanecarbonylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 432379
• 分子式: C26H37FN4O3
• 平均质量: 472.5953832
• 单一同位素质量: 472.28496928
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2CCCC2)CC1)Cc1ccc(F)cc1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)C(=O)C1CCCC1)C
• InChI: InChI=1S/C26H37FN4O3/c1-29(2)14-5-15-31-24(33)26(28-25(31)34,18-19-8-10-22(27)11-9-19)21-12-16-30(17-13-21)23(32)20-6-3-4-7-20/h8-11,20-21H,3-7,12-18H2,1-2H3,(H,28,34)
• InChIKey: ANCKOJYZBLENFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclopentanecarbonylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-cyclopentanecarbonylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• 别名: 5-[1-(cyclopentylcarbonyl)-4-piperidinyl]-3-[3-(dimethylamino)propyl]-5-(4-fluorobenzyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.118242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6444342
• LogD (pH = 7.4): 0.7873455
• Log P: 2.5660264
• 摩尔折射率: 129.2628 cm^3
• 极化性: 49.80914 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.81
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7