4-methoxy-N-({1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 451249
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S(=O)(=O)(NCC1CN(Cc2nc(no2)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1onc(n1)C
• InChI: InChI=1S/C17H24N4O4S/c1-13-19-17(25-20-13)12-21-9-3-4-14(11-21)10-18-26(22,23)16-7-5-15(24-2)6-8-16/h5-8,14,18H,3-4,9-12H2,1-2H3
• InChIKey: DJIMWEZEHIABRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-({1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-({1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}methyl)benzenesulfonamide
• 别名: 4-methoxy-N-({1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452643
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.51943374
• LogD (pH = 7.4): 1.3790711
• Log P: 1.4155093
• 摩尔折射率: 98.9262 cm^3
• 极化性: 38.338905 Å^3
• 极化表面积: 97.56 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: 2.01
• LOG S: -2.68
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6