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

• ChemBase编号: 317914
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(C(=O)N2CC(c3n(CC(=O)N)ccn3)CCC2)c(nc(s1)C)C
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C16H21N5O2S/c1-10-14(24-11(2)19-10)16(23)21-6-3-4-12(8-21)15-18-5-7-20(15)9-13(17)22/h5,7,12H,3-4,6,8-9H2,1-2H3,(H2,17,22)
• InChIKey: AFOUFWKDKWRING-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.311361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9877436
• LogD (pH = 7.4): -0.3828011
• Log P: -0.35817355
• 摩尔折射率: 90.7957 cm^3
• 极化性: 34.339443 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.34
• LOG S: -1.9
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4