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

• ChemBase编号: 333802
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: C1(C(=O)N(Cc2cc(OC)ccc2)CCC1)(CN1Cc2c(nc(s2)N)CC1)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C20H26N4O3S/c1-27-15-5-2-4-14(10-15)11-24-8-3-7-20(26,18(24)25)13-23-9-6-16-17(12-23)28-19(21)22-16/h2,4-5,10,26H,3,6-9,11-13H2,1H3,(H2,21,22)
• InChIKey: MWQDWRMUGWEYNW-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-[(3-methoxyphenyl)methyl]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-[(3-methoxyphenyl)methyl]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-(3-methoxybenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.440952
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3873713
• LogD (pH = 7.4): 0.38553452
• Log P: 1.3197151
• 摩尔折射率: 108.818 cm^3
• 极化性: 41.60894 Å^3
• 极化表面积: 91.92 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: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -3.2
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 5