(3S,4R)-3-ethyl-4-methyl-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-ol

• ChemBase编号: 649488
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC)c2n(nc1)cccc2
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C16H21N3O2/c1-3-12-11-18(9-7-16(12,2)21)15(20)13-10-17-19-8-5-4-6-14(13)19/h4-6,8,10,12,21H,3,7,9,11H2,1-2H3/t12-,16+/m0/s1
• InChIKey: LTDDBNMRMHUHCT-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3236933
• LogD (pH = 7.4): 1.3237038
• Log P: 1.3237039
• 摩尔折射率: 92.2296 cm^3
• 极化性: 31.41208 Å^3
• 极化表面积: 57.84 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: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.16
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 2