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

• ChemBase编号: 617015
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)Cc2sc(nc2C)C)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C17H23N5O2S/c1-11-14(25-12(2)20-11)8-16(24)21-6-3-4-13(9-21)17-19-5-7-22(17)10-15(18)23/h5,7,13H,3-4,6,8-10H2,1-2H3,(H2,18,23)
• InChIKey: MUYRCRAOWYYFJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.618225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.009371
• LogD (pH = 7.4): -0.40265855
• Log P: -0.3780082
• 摩尔折射率: 94.8471 cm^3
• 极化性: 36.357605 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: -0.34
• LOG S: -2.85
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5