2-{2-[1-(5-propylthiophene-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 573200
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(C(=O)N2CCC(c3n(CC(=O)N)ccn3)CC2)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C18H24N4O2S/c1-2-3-15-10-14(12-25-15)18(24)21-7-4-13(5-8-21)17-20-6-9-22(17)11-16(19)23/h6,9-10,12-13H,2-5,7-8,11H2,1H3,(H2,19,23)
• InChIKey: BBFBPYNWHLQFCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(5-propylthiophene-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(5-propylthiophene-3-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(5-propyl-3-thienyl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.544838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1120977
• LogD (pH = 7.4): 1.7295723
• Log P: 1.755692
• 摩尔折射率: 98.2121 cm^3
• 极化性: 37.085392 Å^3
• 极化表面积: 81.22 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: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.6
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 6