diethyl({[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}sulfamoyl)amine

• ChemBase编号: 346840
• 分子式: C15H27N3O3S
• 平均质量: 329.45818
• 单一同位素质量: 329.17731274
• SMILES: S(=O)(=O)(NCC1CN(Cc2occc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)NCC1CCCN(C1)Cc1ccco1)CC
• InChI: InChI=1S/C15H27N3O3S/c1-3-18(4-2)22(19,20)16-11-14-7-5-9-17(12-14)13-15-8-6-10-21-15/h6,8,10,14,16H,3-5,7,9,11-13H2,1-2H3
• InChIKey: VQLPXFAHPRPRKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}sulfamoyl)amine
• IUPAC传统名: diethyl({[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}sulfamoyl)amine
• 别名: N,N-diethyl-N'-{[1-(2-furylmethyl)piperidin-3-yl]methyl}sulfamide

理论计算性质

JChem

• Acid pKa: 11.084814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4541805
• LogD (pH = 7.4): 0.24487922
• Log P: 0.70702356
• 摩尔折射率: 88.2027 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: 1.31
• LOG S: -1.71
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6