N-({1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 331553
• 分子式: C20H24N2O4S2
• 平均质量: 420.54556
• 单一同位素质量: 420.11774926
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)c2cc(OCC=C)ccc2)CCC1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C20H24N2O4S2/c1-2-11-26-18-8-3-7-17(13-18)20(23)22-10-4-6-16(15-22)14-21-28(24,25)19-9-5-12-27-19/h2-3,5,7-9,12-13,16,21H,1,4,6,10-11,14-15H2
• InChIKey: IUKQKZCOTCIGTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({1-[3-(allyloxy)benzoyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.798524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.932808
• LogD (pH = 7.4): 2.9179645
• Log P: 2.9330015
• 摩尔折射率: 110.1162 cm^3
• 极化性: 43.030205 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -5.03
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7