4-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 616590
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(cn(nc1)C)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H21N3O2/c1-19-10-13(9-18-19)11-20-8-2-3-16(12-20)14-4-6-15(7-5-14)17(21)22/h4-7,9-10,16H,2-3,8,11-12H2,1H3,(H,21,22)
• InChIKey: LYKYNEBOLJAYMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9016378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3870996
• LogD (pH = 7.4): -0.3870596
• Log P: -0.38123494
• 摩尔折射率: 97.4689 cm^3
• 极化性: 32.579414 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.99
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4