4-methoxy-2-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide

• ChemBase编号: 411844
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: c1(C(=O)NCCC2CN(CCC2)C)c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)NCCC1CCCN(C1)C
• InChI: InChI=1S/C17H26N2O2/c1-13-11-15(21-3)6-7-16(13)17(20)18-9-8-14-5-4-10-19(2)12-14/h6-7,11,14H,4-5,8-10,12H2,1-3H3,(H,18,20)
• InChIKey: UYWSCNZVRYHTDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide
• IUPAC传统名: 4-methoxy-2-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide
• 别名: 4-methoxy-2-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.411133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0232944
• LogD (pH = 7.4): 0.33402354
• Log P: 2.3352878
• 摩尔折射率: 86.4076 cm^3
• 极化性: 32.97152 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.64
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5