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

• ChemBase编号: 497556
• 分子式: C15H17ClN4O2S
• 平均质量: 352.83908
• 单一同位素质量: 352.07607448
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2sc(cc2)Cl)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C15H17ClN4O2S/c16-12-4-3-11(23-12)15(22)20-6-1-2-10(8-20)14-18-5-7-19(14)9-13(17)21/h3-5,7,10H,1-2,6,8-9H2,(H2,17,21)
• InChIKey: KEKDUBAKAZBKKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.237138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6496008
• LogD (pH = 7.4): 1.254455
• Log P: 1.2790813
• 摩尔折射率: 87.6256 cm^3
• 极化性: 33.660732 Å^3

Provided by Chembridge

• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.18