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

• ChemBase编号: 760898
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: c1(C(=O)NCC2CN(CCC2)CCOC)c(OCC(=C)C)cccc1
• Canonical SMILES: COCCN1CCCC(C1)CNC(=O)c1ccccc1OCC(=C)C
• InChI: InChI=1S/C20H30N2O3/c1-16(2)15-25-19-9-5-4-8-18(19)20(23)21-13-17-7-6-10-22(14-17)11-12-24-3/h4-5,8-9,17H,1,6-7,10-15H2,2-3H3,(H,21,23)
• InChIKey: IJNXLCGPOMBIOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.131395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7329839
• LogD (pH = 7.4): 0.9466134
• Log P: 2.3464901
• 摩尔折射率: 101.1548 cm^3
• 极化性: 39.02552 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 2.88
• LOG S: -4.19
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9