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

• ChemBase编号: 493693
• 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(Cc2cc(c(cc2)O)OC)CC1)Cc1ccc(F)cc1)C1CCCC1
• Canonical SMILES: COc1cc(ccc1O)CN1CCC(CC1)C1(Cc2ccc(cc2)F)NC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C28H34FN3O4/c1-36-25-16-20(8-11-24(25)33)18-31-14-12-21(13-15-31)28(17-19-6-9-22(29)10-7-19)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: WOIXGHLGEDAARM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.880866
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7105892
• LogD (pH = 7.4): 3.4828584
• Log P: 4.2066336
• 摩尔折射率: 134.9758 cm^3
• 极化性: 52.10002 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: 3.94
• LOG S: -5.25
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6