5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 585829
• 分子式: C25H31FN4O3
• 平均质量: 454.5370432
• 单一同位素质量: 454.23801909
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2nc(ccc2)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C25H31FN4O3/c1-18-5-3-8-22(27-18)17-29-11-9-20(10-12-29)25(16-19-6-4-7-21(26)15-19)23(31)30(13-14-33-2)24(32)28-25/h3-8,15,20H,9-14,16-17H2,1-2H3,(H,28,32)
• InChIKey: FOFBINYEHFFMGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(3-fluorobenzyl)-3-(2-methoxyethyl)-5-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.711356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37976316
• LogD (pH = 7.4): 2.0191514
• Log P: 2.3772802
• 摩尔折射率: 123.0744 cm^3
• 极化性: 47.583565 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -4.15
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7