1-[(2-carboxythiophen-3-yl)sulfonyl]-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 657830
• 分子式: C14H19NO6S2
• 平均质量: 361.43376
• 单一同位素质量: 361.06537933
• SMILES: S(=O)(=O)(c1c(C(=O)O)scc1)N1CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)S(=O)(=O)c1ccsc1C(=O)O)C(=O)O
• InChI: InChI=1S/C14H19NO6S2/c1-2-5-14(13(18)19)6-3-7-15(9-14)23(20,21)10-4-8-22-11(10)12(16)17/h4,8H,2-3,5-7,9H2,1H3,(H,16,17)(H,18,19)
• InChIKey: JSBRSVFBYQCORS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-carboxythiophen-3-yl)sulfonyl]-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-(2-carboxythiophen-3-ylsulfonyl)-3-propylpiperidine-3-carboxylic acid
• 别名: 1-[(2-carboxy-3-thienyl)sulfonyl]-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9652345
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6323512
• LogD (pH = 7.4): -4.320338
• Log P: 2.2712626
• 摩尔折射率: 84.0863 cm^3
• 极化性: 33.22585 Å^3
• 极化表面积: 111.98 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: 6
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.59
• 极化表面积: 111.98 Å^2
• 可自由旋转的化学键: 5