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

• ChemBase编号: 460641
• 分子式: C25H34FN5O3
• 平均质量: 471.5675632
• 单一同位素质量: 471.26456819
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)C(CCn1nccc1)C)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)C(CCn1cccn1)C
• InChI: InChI=1S/C25H34FN5O3/c1-19(8-15-30-12-3-11-27-30)29-13-9-21(10-14-29)25(18-20-4-6-22(26)7-5-20)23(32)31(16-17-34-2)24(33)28-25/h3-7,11-12,19,21H,8-10,13-18H2,1-2H3,(H,28,33)
• InChIKey: HOXFYIAUTPSSPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 10.931945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0059615
• LogD (pH = 7.4): 0.32319754
• Log P: 2.2004638
• 摩尔折射率: 138.826 cm^3
• 极化性: 48.98975 Å^3

Provided by Chembridge

• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.54