1-[3-(dimethylsulfamoyl)propyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase编号: 564037
• 分子式: C15H30N2O5S
• 平均质量: 350.4741
• 单一同位素质量: 350.18754307
• SMILES: S(=O)(=O)(N(C)C)CCCN1CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)CCCS(=O)(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C15H30N2O5S/c1-16(2)23(20,21)12-6-10-17-9-4-7-15(13-17,14(18)19)8-5-11-22-3/h4-13H2,1-3H3,(H,18,19)
• InChIKey: JQAKSDHHNNWHJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylsulfamoyl)propyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[3-(dimethylsulfamoyl)propyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• 别名: 1-{3-[(dimethylamino)sulfonyl]propyl}-3-(3-methoxypropyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1169152
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.708228
• LogD (pH = 7.4): -2.7120726
• Log P: -2.7073581
• 摩尔折射率: 89.4794 cm^3
• 极化性: 35.747723 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -4.59
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 9