N-[1-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperidin-4-yl]methanesulfonamide

• ChemBase编号: 424426
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(NC1CCN(Cc2c(OCC(=C)C)cccc2)CC1)C
• Canonical SMILES: CC(=C)COc1ccccc1CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C17H26N2O3S/c1-14(2)13-22-17-7-5-4-6-15(17)12-19-10-8-16(9-11-19)18-23(3,20)21/h4-7,16,18H,1,8-13H2,2-3H3
• InChIKey: NHMFFRATKZOVJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperidin-4-yl]methanesulfonamide
• IUPAC传统名: N-[1-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperidin-4-yl]methanesulfonamide
• 别名: N-(1-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}piperidin-4-yl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.532016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63904595
• LogD (pH = 7.4): 0.95512646
• Log P: 1.2566457
• 摩尔折射率: 92.9352 cm^3
• 极化性: 37.123386 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.07
• LOG S: -2.43
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6