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

• ChemBase编号: 531544
• 分子式: C28H34FN3O4
• 平均质量: 495.5856632
• 单一同位素质量: 495.2533348
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(ccc(c2)OC)O)CC1)Cc1ccc(F)cc1)C1CCCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)C1(Cc2ccc(cc2)F)NC(=O)N(C1=O)C1CCCC1)O
• InChI: InChI=1S/C28H34FN3O4/c1-36-24-10-11-25(33)20(16-24)18-31-14-12-21(13-15-31)28(17-19-6-8-22(29)9-7-19)26(34)32(27(35)30-28)23-4-2-3-5-23/h6-11,16,21,23,33H,2-5,12-15,17-18H2,1H3,(H,30,35)
• InChIKey: KRFXQEVTWBLOIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.519717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.170679
• LogD (pH = 7.4): 2.7864459
• Log P: 3.7219748
• 摩尔折射率: 134.9758 cm^3
• 极化性: 52.097874 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.14
• LOG S: -5.11
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6