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

• ChemBase编号: 819426
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: S(=O)(=O)(NC1CCN(Cc2cc(c(cc2)O)CC=C)CC1)C
• Canonical SMILES: C=CCc1cc(ccc1O)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C16H24N2O3S/c1-3-4-14-11-13(5-6-16(14)19)12-18-9-7-15(8-10-18)17-22(2,20)21/h3,5-6,11,15,17,19H,1,4,7-10,12H2,2H3
• InChIKey: FPIDKKCHSUNTKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-hydroxy-3-(prop-2-en-1-yl)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{[4-hydroxy-3-(prop-2-en-1-yl)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• 别名: N-[1-(3-allyl-4-hydroxybenzyl)piperidin-4-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.293935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.84207445
• LogD (pH = 7.4): 0.8227559
• Log P: 1.0695386
• 摩尔折射率: 89.2955 cm^3
• 极化性: 35.2092 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -1.13
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5