N-[(1-methylpiperidin-4-yl)methyl]-3-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 514861
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C(=O)(NCC1CCN(CC1)C)c1cc(OCC=C)ccc1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)NCC1CCN(CC1)C
• InChI: InChI=1S/C17H24N2O2/c1-3-11-21-16-6-4-5-15(12-16)17(20)18-13-14-7-9-19(2)10-8-14/h3-6,12,14H,1,7-11,13H2,2H3,(H,18,20)
• InChIKey: SLZOXKAXZBSYKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-3-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-3-(prop-2-en-1-yloxy)benzamide
• 别名: 3-(allyloxy)-N-[(1-methylpiperidin-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.597122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1444483
• LogD (pH = 7.4): 0.39356974
• Log P: 2.1085477
• 摩尔折射率: 85.9281 cm^3
• 极化性: 32.80825 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: 2.17
• LOG S: -3.16
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6