N-[4-({4-[4-(2-methylpropyl)-2,5-dioxo-1-[2-(thiophen-2-yl)ethyl]imidazolidin-4-yl]piperidin-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 407099
• 分子式: C27H36N4O3S
• 平均质量: 496.66474
• 单一同位素质量: 496.25081203
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(NC(=O)C)cc2)CC1)CC(C)C)CCc1sccc1
• Canonical SMILES: CC(CC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C27H36N4O3S/c1-19(2)17-27(25(33)31(26(34)29-27)15-12-24-5-4-16-35-24)22-10-13-30(14-11-22)18-21-6-8-23(9-7-21)28-20(3)32/h4-9,16,19,22H,10-15,17-18H2,1-3H3,(H,28,32)(H,29,34)
• InChIKey: JXFQZBAALIYOHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({4-[4-(2-methylpropyl)-2,5-dioxo-1-[2-(thiophen-2-yl)ethyl]imidazolidin-4-yl]piperidin-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({4-[4-(2-methylpropyl)-2,5-dioxo-1-[2-(thiophen-2-yl)ethyl]imidazolidin-4-yl]piperidin-1-yl}methyl)phenyl]acetamide
• 别名: N-{4-[(4-{4-isobutyl-2,5-dioxo-1-[2-(2-thienyl)ethyl]-4-imidazolidinyl}-1-piperidinyl)methyl]phenyl}acetamide

理论计算性质

JChem

• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 11.621437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1566787
• LogD (pH = 7.4): 2.904443
• Log P: 4.047894
• 摩尔折射率: 140.1876 cm^3
• 极化性: 53.566193 Å^3

Provided by Chembridge

• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 3.88
• LOG S: -6.14