N-[1-({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperidin-4-yl]methanesulfonamide

• ChemBase编号: 724387
• 分子式: C19H30N2O4S
• 平均质量: 382.5175
• 单一同位素质量: 382.19262845
• SMILES: S(=O)(=O)(NC1CCN(Cc2cc(c(OCC(=C)C)cc2)OCC)CC1)C
• Canonical SMILES: CCOc1cc(ccc1OCC(=C)C)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C19H30N2O4S/c1-5-24-19-12-16(6-7-18(19)25-14-15(2)3)13-21-10-8-17(9-11-21)20-26(4,22)23/h6-7,12,17,20H,2,5,8-11,13-14H2,1,3-4H3
• InChIKey: XEHSLBMEVMFDJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperidin-4-yl]methanesulfonamide
• IUPAC传统名: N-[1-({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperidin-4-yl]methanesulfonamide
• 别名: N-(1-{3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]benzyl}piperidin-4-yl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.531967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32381696
• LogD (pH = 7.4): 1.2103497
• Log P: 1.4557823
• 摩尔折射率: 104.147 cm^3
• 极化性: 41.489113 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.98
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8