3-{1-[(1-propyl-1H-pyrazol-5-yl)sulfonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 358517
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(c1n(ncc1)CCC)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCCn1nccc1S(=O)(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H23N3O4S/c1-2-10-21-17(8-9-19-21)26(24,25)20-11-4-7-16(13-20)14-5-3-6-15(12-14)18(22)23/h3,5-6,8-9,12,16H,2,4,7,10-11,13H2,1H3,(H,22,23)
• InChIKey: IXOBFRPYTWOIKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-propyl-1H-pyrazol-5-yl)sulfonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-[1-(2-propylpyrazol-3-ylsulfonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(1-propyl-1H-pyrazol-5-yl)sulfonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.041012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9596192
• LogD (pH = 7.4): -0.70528084
• Log P: 2.429836
• 摩尔折射率: 109.4034 cm^3
• 极化性: 38.31606 Å^3
• 极化表面积: 92.5 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.04
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5