2-(2-{1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 357417
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)Cc2cc(sc2)C(=O)C)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H22N4O3S/c1-12(23)15-7-13(11-26-15)8-17(25)21-5-2-3-14(9-21)18-20-4-6-22(18)10-16(19)24/h4,6-7,11,14H,2-3,5,8-10H2,1H3,(H2,19,24)
• InChIKey: MUTTXVZAWLLOOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-3-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[(5-acetyl-3-thienyl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.847858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5826292
• LogD (pH = 7.4): 0.022226958
• Log P: 0.046853617
• 摩尔折射率: 98.1151 cm^3
• 极化性: 37.47053 Å^3
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.69
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 6