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

• ChemBase编号: 388617
• 分子式: C27H32FN3O5
• 平均质量: 497.5584832
• 单一同位素质量: 497.23259936
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)Cc2cc(OC)ccc2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H32FN3O5/c1-35-14-13-31-25(33)27(29-26(31)34,18-20-6-3-7-22(28)15-20)21-9-11-30(12-10-21)24(32)17-19-5-4-8-23(16-19)36-2/h3-8,15-16,21H,9-14,17-18H2,1-2H3,(H,29,34)
• InChIKey: CYYIMUFPBKIUQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.7633915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.561198
• LogD (pH = 7.4): 2.5610144
• Log P: 2.5612004
• 摩尔折射率: 132.0057 cm^3
• 极化性: 50.795696 Å^3
• 极化表面积: 88.18 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: 2.97
• LOG S: -5.05
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7