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

• ChemBase编号: 730559
• 分子式: C19H28N2O5S
• 平均质量: 396.50102
• 单一同位素质量: 396.17189301
• SMILES: S(=O)(=O)(NCC1CN(C(=O)C2CCOCC2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)C1CCOCC1
• InChI: InChI=1S/C19H28N2O5S/c1-25-17-4-6-18(7-5-17)27(23,24)20-13-15-3-2-10-21(14-15)19(22)16-8-11-26-12-9-16/h4-7,15-16,20H,2-3,8-14H2,1H3
• InChIKey: GEGGAPHRGXZOIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{[1-(oxane-4-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-{[1-(oxane-4-carbonyl)piperidin-3-yl]methyl}benzenesulfonamide
• 别名: 4-methoxy-N-{[1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-piperidinyl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.82213956
• LogD (pH = 7.4): 0.8218044
• Log P: 0.8221451
• 摩尔折射率: 102.768 cm^3
• 极化性: 40.713623 Å^3
• 极化表面积: 84.94 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: 6
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.57
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4