4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 443808
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1([nH]nc(c1)CN1CC(c2ccc(C(=O)O)cc2)CCC1)C(C)(C)C
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H27N3O2/c1-20(2,3)18-11-17(21-22-18)13-23-10-4-5-16(12-23)14-6-8-15(9-7-14)19(24)25/h6-9,11,16H,4-5,10,12-13H2,1-3H3,(H,21,22)(H,24,25)
• InChIKey: NUONCNCLDACSNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9213963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0640644
• LogD (pH = 7.4): 0.997156
• Log P: 1.0681702
• 摩尔折射率: 100.2741 cm^3
• 极化性: 38.10387 Å^3
• 极化表面积: 69.22 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: 4
• 质子供体: 2
• Log P: 3.72
• LOG S: -4.87
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5