N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 747985
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(N(CC1N(C)CCCC1)C)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)N(CC1CCCCN1C)C
• InChI: InChI=1S/C19H28N2O2/c1-15(2)14-23-18-10-8-16(9-11-18)19(22)21(4)13-17-7-5-6-12-20(17)3/h8-11,17H,1,5-7,12-14H2,2-4H3
• InChIKey: PZYNYXXIDKEJFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20617746
• LogD (pH = 7.4): 1.9686507
• Log P: 3.0169559
• 摩尔折射率: 94.669 cm^3
• 极化性: 36.494526 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.83
• LOG S: -4.78
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6