N-(1-{4-[2,5-dioxo-4-(3-phenylpropyl)imidazolidin-4-yl]piperidin-1-yl}-3-methyl-1-oxobutan-2-yl)acetamide

• ChemBase编号: 386190
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)C(NC(=O)C)C(C)C)CC1)CCCc1ccccc1
• Canonical SMILES: CC(C(C(=O)N1CCC(CC1)C1(CCCc2ccccc2)NC(=O)NC1=O)NC(=O)C)C
• InChI: InChI=1S/C24H34N4O4/c1-16(2)20(25-17(3)29)21(30)28-14-11-19(12-15-28)24(22(31)26-23(32)27-24)13-7-10-18-8-5-4-6-9-18/h4-6,8-9,16,19-20H,7,10-15H2,1-3H3,(H,25,29)(H2,26,27,31,32)
• InChIKey: USYMWABNHAUMQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[2,5-dioxo-4-(3-phenylpropyl)imidazolidin-4-yl]piperidin-1-yl}-3-methyl-1-oxobutan-2-yl)acetamide
• IUPAC传统名: N-(1-{4-[2,5-dioxo-4-(3-phenylpropyl)imidazolidin-4-yl]piperidin-1-yl}-3-methyl-1-oxobutan-2-yl)acetamide
• 别名: N-[1-({4-[2,5-dioxo-4-(3-phenylpropyl)-4-imidazolidinyl]-1-piperidinyl}carbonyl)-2-methylpropyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.183592
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.805234
• LogD (pH = 7.4): 1.8045369
• Log P: 1.8052429
• 摩尔折射率: 120.159 cm^3
• 极化性: 46.806286 Å^3
• 极化表面积: 107.61 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: 4
• 质子供体: 3
• Log P: 1.43
• LOG S: -3.85
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 7