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

• ChemBase编号: 334944
• 分子式: C26H32FN3O4
• 平均质量: 469.5483832
• 单一同位素质量: 469.23768474
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C26H32FN3O4/c1-33-15-14-30-24(31)26(28-25(30)32,17-19-6-5-8-22(16-19)34-2)21-10-12-29(13-11-21)18-20-7-3-4-9-23(20)27/h3-9,16,21H,10-15,17-18H2,1-2H3,(H,28,32)
• InChIKey: QSFWPYZGFCETJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.861857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8146782
• LogD (pH = 7.4): 2.5709677
• Log P: 3.2244394
• 摩尔折射率: 127.6252 cm^3
• 极化性: 49.233112 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.03
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7