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

• ChemBase编号: 386553
• 分子式: C29H38FN3O3
• 平均质量: 495.6287232
• 单一同位素质量: 495.28972031
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(CC(C)C)cc2)CC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C29H38FN3O3/c1-21(2)18-22-4-6-24(7-5-22)20-32-14-12-25(13-15-32)29(19-23-8-10-26(30)11-9-23)27(34)33(16-17-36-3)28(35)31-29/h4-11,21,25H,12-20H2,1-3H3,(H,31,35)
• InChIKey: UAGUMHUZHNWHBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.985085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0165014
• LogD (pH = 7.4): 3.7082255
• Log P: 5.071688
• 摩尔折射率: 139.9538 cm^3
• 极化性: 53.979454 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.45
• LOG S: -4.95
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8