3-[(4-fluorophenyl)methyl]-5-methyl-5-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 342123
• 分子式: C23H25FN4O3S
• 平均质量: 456.5330032
• 单一同位素质量: 456.1631399
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(nccc2)SC)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H25FN4O3S/c1-23(21(30)28(22(31)26-23)14-15-5-7-17(24)8-6-15)16-9-12-27(13-10-16)20(29)18-4-3-11-25-19(18)32-2/h3-8,11,16H,9-10,12-14H2,1-2H3,(H,26,31)
• InChIKey: ODTYAFSXBDRWNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.48673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8585503
• LogD (pH = 7.4): 2.8584757
• Log P: 2.8588307
• 摩尔折射率: 121.3567 cm^3
• 极化性: 45.858 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -6.61
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4