2-(2-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 598517
• 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)CCc2c(ncs2)C)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C17H23N5O2S/c1-12-14(25-11-20-12)4-5-16(24)21-7-2-3-13(9-21)17-19-6-8-22(17)10-15(18)23/h6,8,11,13H,2-5,7,9-10H2,1H3,(H2,18,23)
• InChIKey: JXRAXJZKZYKILW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.686827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6863204
• LogD (pH = 7.4): -0.08113509
• Log P: -0.05650424
• 摩尔折射率: 95.1614 cm^3
• 极化性: 36.43611 Å^3
• 极化表面积: 94.11 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: 4
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.73
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 6