N-(2-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}ethyl)ethane-1-sulfonamide

• ChemBase编号: 534763
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: S(=O)(=O)(NCCC1CN(Cc2cc(O)ccc2)CCC1)CC
• Canonical SMILES: CCS(=O)(=O)NCCC1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C16H26N2O3S/c1-2-22(20,21)17-9-8-14-6-4-10-18(12-14)13-15-5-3-7-16(19)11-15/h3,5,7,11,14,17,19H,2,4,6,8-10,12-13H2,1H3
• InChIKey: ARQWWMXDRWLXPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}ethyl)ethane-1-sulfonamide
• IUPAC传统名: N-(2-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}ethyl)ethanesulfonamide
• 别名: N-{2-[1-(3-hydroxybenzyl)piperidin-3-yl]ethyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.447626
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0488006
• LogD (pH = 7.4): 0.71937716
• Log P: 1.3462188
• 摩尔折射率: 89.2996 cm^3
• 极化性: 35.455593 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -1.27
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6