3-(2-amino-1,3-thiazol-4-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 774064
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1c(scc1CCC(=O)N1CCC(c2ncc(cc2)C)(CC1)O)N
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C17H22N4O2S/c1-12-2-4-14(19-10-12)17(23)6-8-21(9-7-17)15(22)5-3-13-11-24-16(18)20-13/h2,4,10-11,23H,3,5-9H2,1H3,(H2,18,20)
• InChIKey: ADKIWHWPRQLZNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397394
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5521964
• LogD (pH = 7.4): 0.72934324
• Log P: 0.7319058
• 摩尔折射率: 93.2793 cm^3
• 极化性: 35.559025 Å^3
• 极化表面积: 92.34 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: 2
• Log P: 0.35
• LOG S: -3.33
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4