1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 751917
• 分子式: C13H21N3O4S
• 平均质量: 315.38854
• 单一同位素质量: 315.12527717
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)S(=O)(=O)c1ncn(c1)C)C(=O)O
• InChI: InChI=1S/C13H21N3O4S/c1-3-5-13(12(17)18)6-4-7-16(9-13)21(19,20)11-8-15(2)10-14-11/h8,10H,3-7,9H2,1-2H3,(H,17,18)
• InChIKey: KFTIQDYWEOWORP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-(1-methylimidazol-4-ylsulfonyl)-3-propylpiperidine-3-carboxylic acid
• 别名: 1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8017604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38377
• LogD (pH = 7.4): -1.8982629
• Log P: 1.1217618
• 摩尔折射率: 78.1052 cm^3
• 极化性: 30.669462 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.74
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4