2-(2-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 482742
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2nc(sc2)C)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C16H21N5O2S/c1-11-19-13(10-24-11)8-15(23)20-5-2-12(3-6-20)16-18-4-7-21(16)9-14(17)22/h4,7,10,12H,2-3,5-6,8-9H2,1H3,(H2,17,22)
• InChIKey: FESDXUFKRRKZHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.609359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0568265
• LogD (pH = 7.4): -0.43801174
• Log P: -0.4118749
• 摩尔折射率: 90.2535 cm^3
• 极化性: 34.606728 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.32
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5