5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 396161
• 分子式: C27H30FN5O3
• 平均质量: 491.5572032
• 单一同位素质量: 491.23326807
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c3nccnc3ccc2)CC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C27H30FN5O3/c1-36-16-15-33-25(34)27(31-26(33)35,17-19-5-7-22(28)8-6-19)21-9-13-32(14-10-21)18-20-3-2-4-23-24(20)30-12-11-29-23/h2-8,11-12,21H,9-10,13-18H2,1H3,(H,31,35)
• InChIKey: TWCKEHBLTCDDDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.797922
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.33034244
• LogD (pH = 7.4): 1.3691347
• Log P: 2.7079432
• 摩尔折射率: 132.5544 cm^3
• 极化性: 52.420803 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.61
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7