4-methoxy-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 596549
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S(=O)(=O)(NCC1CN(Cc2cn(nc2)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H26N4O3S/c1-21-12-16(10-19-21)14-22-9-3-4-15(13-22)11-20-26(23,24)18-7-5-17(25-2)6-8-18/h5-8,10,12,15,20H,3-4,9,11,13-14H2,1-2H3
• InChIKey: WQGSWBMUBPYDOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-({1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)benzenesulfonamide
• 别名: 4-methoxy-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.453093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6622211
• LogD (pH = 7.4): 0.97371334
• Log P: 1.3265781
• 摩尔折射率: 113.2621 cm^3
• 极化性: 39.982594 Å^3
• 极化表面积: 76.46 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: 1.78
• LOG S: -2.73
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5