1-(4,6-dimethoxypyrimidin-2-yl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 859673
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2nc(cc(n2)OC)OC)CC1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C16H21N5O4/c1-11-9-17-21(10-11)16(14(22)23)4-6-20(7-5-16)15-18-12(24-2)8-13(19-15)25-3/h8-10H,4-7H2,1-3H3,(H,22,23)
• InChIKey: UERPDXFLGAAVJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethoxypyrimidin-2-yl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4,6-dimethoxypyrimidin-2-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(4,6-dimethoxypyrimidin-2-yl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.771584
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.28314763
• LogD (pH = 7.4): -1.2994614
• Log P: 0.5350256
• 摩尔折射率: 102.2403 cm^3
• 极化性: 33.836426 Å^3
• 极化表面积: 102.6 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: 7
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.08
• 极化表面积: 102.6 Å^2
• 可自由旋转的化学键: 5