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

• ChemBase编号: 318022
• 分子式: C26H32FN3O5
• 平均质量: 485.5477832
• 单一同位素质量: 485.23259936
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2c(cc(cc2)OC)O)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1ccc(cc1O)OC
• InChI: InChI=1S/C26H32FN3O5/c1-34-13-12-30-24(32)26(28-25(30)33,16-18-4-3-5-21(27)14-18)20-8-10-29(11-9-20)17-19-6-7-22(35-2)15-23(19)31/h3-7,14-15,20,31H,8-13,16-17H2,1-2H3,(H,28,33)
• InChIKey: BBCDKAHWOCBPNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.202884
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.19848803
• LogD (pH = 7.4): 1.4100538
• Log P: 2.0808427
• 摩尔折射率: 129.6061 cm^3
• 极化性: 49.865902 Å^3
• 极化表面积: 91.34 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: 6
• 质子供体: 2
• Log P: 1.88
• LOG S: -4.09
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 7