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

• ChemBase编号: 370631
• 分子式: C28H38FN5O2
• 平均质量: 495.6320232
• 单一同位素质量: 495.3009537
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2nc([nH]c2)CCCC)CC1)Cc1ccc(F)cc1)C1CCCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)C1(Cc2ccc(cc2)F)NC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C28H38FN5O2/c1-2-3-8-25-30-18-23(31-25)19-33-15-13-21(14-16-33)28(17-20-9-11-22(29)12-10-20)26(35)34(27(36)32-28)24-6-4-5-7-24/h9-12,18,21,24H,2-8,13-17,19H2,1H3,(H,30,31)(H,32,36)
• InChIKey: OECUAJKNRNEYMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.828337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6005998
• LogD (pH = 7.4): 4.122003
• Log P: 4.4595275
• 摩尔折射率: 137.2339 cm^3
• 极化性: 53.06898 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.45
• LOG S: -6.23
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7