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

• ChemBase编号: 676297
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(Cc2c(OCC(=C)C)cccc2)CCC(NC(=O)C)CC1
• Canonical SMILES: CC(=C)COc1ccccc1CN1CCC(CC1)NC(=O)C
• InChI: InChI=1S/C18H26N2O2/c1-14(2)13-22-18-7-5-4-6-16(18)12-20-10-8-17(9-11-20)19-15(3)21/h4-7,17H,1,8-13H2,2-3H3,(H,19,21)
• InChIKey: ZHVJGGZBCCVZLN-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]acetamide
• IUPAC传统名: N-[1-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperidin-4-yl]acetamide
• 别名: N-(1-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}piperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.689688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7012422
• LogD (pH = 7.4): 1.06241
• Log P: 1.7616068
• 摩尔折射率: 89.3342 cm^3
• 极化性: 34.869736 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.99
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6