3-({2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 482502
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c12c(nc(s1)N)CCN(CC1(C(=O)N(CCc3ccccc3)CCC1)O)C2
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)CC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C20H26N4O2S/c21-19-22-16-8-11-23(13-17(16)27-19)14-20(26)9-4-10-24(18(20)25)12-7-15-5-2-1-3-6-15/h1-3,5-6,26H,4,7-14H2,(H2,21,22)
• InChIKey: YXLAHLRWBZNMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-({2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-[(2-amino-6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-yl)methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442389
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.93504786
• LogD (pH = 7.4): 0.8381527
• Log P: 1.7660476
• 摩尔折射率: 107.1098 cm^3
• 极化性: 40.912178 Å^3
• 极化表面积: 82.69 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: 2
• Log P: 1.83
• LOG S: -3.58
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 5