N-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 851532
• 分子式: C14H22N2O4S
• 平均质量: 314.40048
• 单一同位素质量: 314.13002819
• SMILES: S(=O)(=O)(NC1CCN(Cc2c(c(OC)ccc2)O)CC1)C
• Canonical SMILES: COc1cccc(c1O)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C14H22N2O4S/c1-20-13-5-3-4-11(14(13)17)10-16-8-6-12(7-9-16)15-21(2,18)19/h3-5,12,15,17H,6-10H2,1-2H3
• InChIKey: CESCZPOUWSHHQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}methanesulfonamide
• 别名: N-[1-(2-hydroxy-3-methoxybenzyl)piperidin-4-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.263338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5598145
• LogD (pH = 7.4): -0.8032987
• Log P: -0.30949104
• 摩尔折射率: 81.4714 cm^3
• 极化性: 32.481216 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.11
• LOG S: -1.89
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4