{[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]sulfamoyl}dimethylamine

• ChemBase编号: 533761
• 分子式: C15H27N3O4S
• 平均质量: 345.45758
• 单一同位素质量: 345.17222736
• SMILES: S(=O)(=O)(NCC1CN(Cc2oc(cc2)COC)CCC1)N(C)C
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)CNS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H27N3O4S/c1-17(2)23(19,20)16-9-13-5-4-8-18(10-13)11-14-6-7-15(22-14)12-21-3/h6-7,13,16H,4-5,8-12H2,1-3H3
• InChIKey: WDXIMTZLGYYRJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]sulfamoyl}dimethylamine
• 别名: N'-[(1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)methyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 11.467839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2805927
• LogD (pH = 7.4): -0.6124384
• Log P: -0.21081449
• 摩尔折射率: 90.1501 cm^3
• 极化性: 35.81239 Å^3
• 极化表面积: 75.02 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: 7
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.59
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5