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

• ChemBase编号: 795487
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N(C1CCN(CC1)C)(Cc1cc(OCC(=C)C)ccc1)CCOC
• Canonical SMILES: COCCN(C1CCN(CC1)C)Cc1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C20H32N2O2/c1-17(2)16-24-20-7-5-6-18(14-20)15-22(12-13-23-4)19-8-10-21(3)11-9-19/h5-7,14,19H,1,8-13,15-16H2,2-4H3
• InChIKey: JRUVLTASOKSJRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1612313
• LogD (pH = 7.4): 0.43907815
• Log P: 2.7114131
• 摩尔折射率: 101.0032 cm^3
• 极化性: 39.581535 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.23
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9