3-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 633536
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(c1c(n(nc1)C)C)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)S(=O)(=O)c1cnn(c1C)C
• InChI: InChI=1S/C17H21N3O4S/c1-12-16(10-18-19(12)2)25(23,24)20-8-4-7-15(11-20)13-5-3-6-14(9-13)17(21)22/h3,5-6,9-10,15H,4,7-8,11H2,1-2H3,(H,21,22)
• InChIKey: RJTCJMSRYKRRSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-[1-(1,5-dimethylpyrazol-4-ylsulfonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0412493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19055124
• LogD (pH = 7.4): -1.4743408
• Log P: 1.6607759
• 摩尔折射率: 106.0272 cm^3
• 极化性: 36.406418 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3
• 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: -3.94
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3