1-(6-cyanopyridine-3-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 642006
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2cnc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C17H17N5O3/c1-12-9-20-22(11-12)17(16(24)25)4-6-21(7-5-17)15(23)13-2-3-14(8-18)19-10-13/h2-3,9-11H,4-7H2,1H3,(H,24,25)
• InChIKey: SKCJBJMNWZOXAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-cyanopyridine-3-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(6-cyanopyridine-3-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(6-cyanopyridin-3-yl)carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2621105
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4928733
• LogD (pH = 7.4): -2.6865067
• Log P: 0.51864403
• 摩尔折射率: 99.7125 cm^3
• 极化性: 33.1886 Å^3
• 极化表面积: 112.11 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: 6
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.15
• 极化表面积: 112.11 Å^2
• 可自由旋转的化学键: 3