ethyl({2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}sulfamoyl)methylamine

• ChemBase编号: 694570
• 分子式: C15H27N3O3S
• 平均质量: 329.45818
• 单一同位素质量: 329.17731274
• SMILES: S(=O)(=O)(N(CC)C)NCCC1CN(Cc2occc2)CCC1
• Canonical SMILES: CCN(S(=O)(=O)NCCC1CCCN(C1)Cc1ccco1)C
• InChI: InChI=1S/C15H27N3O3S/c1-3-17(2)22(19,20)16-9-8-14-6-4-10-18(12-14)13-15-7-5-11-21-15/h5,7,11,14,16H,3-4,6,8-10,12-13H2,1-2H3
• InChIKey: XILBEOUOLSXMSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}sulfamoyl)methylamine
• IUPAC传统名: ethyl({2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}sulfamoyl)methylamine
• 别名: N-ethyl-N'-{2-[1-(2-furylmethyl)piperidin-3-yl]ethyl}-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 11.671233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1071236
• LogD (pH = 7.4): -0.3528875
• Log P: 0.75322753
• 摩尔折射率: 88.1539 cm^3
• 极化性: 35.098392 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.61
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6