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

• ChemBase编号: 718053
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(NCC1CN(c2nccnc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C17H22N4O3S/c1-24-15-4-6-16(7-5-15)25(22,23)20-11-14-3-2-10-21(13-14)17-12-18-8-9-19-17/h4-9,12,14,20H,2-3,10-11,13H2,1H3
• InChIKey: SKKUOCFJQSOFDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2243608
• LogD (pH = 7.4): 1.2241358
• Log P: 1.2244779
• 摩尔折射率: 96.2443 cm^3
• 极化性: 37.40997 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.87
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5