(3S,4R)-4-(3-methylthiophen-2-yl)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidin-3-ol

• ChemBase编号: 342562
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C17H22N4O2S/c1-11-6-9-24-15(11)12-5-8-20(10-13(12)22)17(23)16-19-18-14-4-2-3-7-21(14)16/h6,9,12-13,22H,2-5,7-8,10H2,1H3/t12-,13-/m1/s1
• InChIKey: HGROOLFVZVUKMH-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidin-3-ol
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.3615465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2886463
• LogD (pH = 7.4): 1.288715
• Log P: 1.288716
• 摩尔折射率: 94.4681 cm^3
• 极化性: 34.758625 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.23
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2