3-{1-[(4-methylthiophen-2-yl)sulfonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 559339
• 分子式: C17H19NO4S2
• 平均质量: 365.46706
• 单一同位素质量: 365.07555009
• SMILES: S(=O)(=O)(c1scc(c1)C)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: Cc1csc(c1)S(=O)(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H19NO4S2/c1-12-8-16(23-11-12)24(21,22)18-7-3-6-15(10-18)13-4-2-5-14(9-13)17(19)20/h2,4-5,8-9,11,15H,3,6-7,10H2,1H3,(H,19,20)
• InChIKey: KTLWWEOWOCMWRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-methylthiophen-2-yl)sulfonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-[1-(4-methylthiophen-2-ylsulfonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(4-methyl-2-thienyl)sulfonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.040943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0229995
• LogD (pH = 7.4): 0.35809702
• Log P: 3.493214
• 摩尔折射率: 93.281 cm^3
• 极化性: 36.496376 Å^3
• 极化表面积: 74.68 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: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.02
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3