2-methoxy-1-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 699627
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: N1(C(=O)C2CCN(C(=O)COC)CC2)Cc2c(n[nH]c2)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C15H22N4O3/c1-22-10-14(20)18-5-2-11(3-6-18)15(21)19-7-4-13-12(9-19)8-16-17-13/h8,11H,2-7,9-10H2,1H3,(H,16,17)
• InChIKey: RDNONZCGLREZDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidin-1-yl)ethanone
• 别名: 5-{[1-(methoxyacetyl)-4-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.64376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94522315
• LogD (pH = 7.4): -0.94516945
• Log P: -0.94516855
• 摩尔折射率: 81.742 cm^3
• 极化性: 30.947102 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.37
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3