3-(2-amino-1,3-thiazol-4-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propan-1-one

• ChemBase编号: 587952
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: N1(C(=O)CCc2nc(sc2)N)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)CCc1csc(n1)N
• InChI: InChI=1S/C15H24N4OS/c1-11-4-2-3-7-19(11)13-8-18(9-13)14(20)6-5-12-10-21-15(16)17-12/h10-11,13H,2-9H2,1H3,(H2,16,17)
• InChIKey: UOGYBQYQKWCWFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propan-1-one
• 别名: 4-{3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-3-oxopropyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.73421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.32923
• LogD (pH = 7.4): 0.50084734
• Log P: 1.2578329
• 摩尔折射率: 84.8216 cm^3
• 极化性: 32.62743 Å^3
• 极化表面积: 62.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.67
• 极化表面积: 62.46 Å^2