4-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}sulfonyl)benzoic acid

• ChemBase编号: 337612
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(N1C(CCn2nccc2)CCCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C17H21N3O4S/c21-17(22)14-5-7-16(8-6-14)25(23,24)20-12-2-1-4-15(20)9-13-19-11-3-10-18-19/h3,5-8,10-11,15H,1-2,4,9,12-13H2,(H,21,22)
• InChIKey: YGLHDMZCFSSTIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}sulfonyl)benzoic acid
• IUPAC传统名: 4-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-ylsulfonyl}benzoic acid
• 别名: 4-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}sulfonyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5460784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07552476
• LogD (pH = 7.4): -1.4811679
• Log P: 1.7314277
• 摩尔折射率: 104.9355 cm^3
• 极化性: 36.54922 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: 2.46
• LOG S: -3.95
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5