2,5-dimethoxy-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide

• ChemBase编号: 547633
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(C(=O)NCCC2CN(CCC2)C)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C(=O)NCCC1CCCN(C1)C)OC
• InChI: InChI=1S/C17H26N2O3/c1-19-10-4-5-13(12-19)8-9-18-17(20)15-11-14(21-2)6-7-16(15)22-3/h6-7,11,13H,4-5,8-10,12H2,1-3H3,(H,18,20)
• InChIKey: NBLZDOWFKBGEIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethoxy-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide
• IUPAC传统名: 2,5-dimethoxy-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide
• 别名: 2,5-dimethoxy-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.745784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6943865
• LogD (pH = 7.4): -0.33706844
• Log P: 1.6641952
• 摩尔折射率: 87.8296 cm^3
• 极化性: 33.727413 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.79
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6