5-methyl-2-(methylamino)-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide

• ChemBase编号: 831568
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: c1(C(=O)NCCC2CN(CCC2)C)c(ccc(c1)C)NC
• Canonical SMILES: CNc1ccc(cc1C(=O)NCCC1CCCN(C1)C)C
• InChI: InChI=1S/C17H27N3O/c1-13-6-7-16(18-2)15(11-13)17(21)19-9-8-14-5-4-10-20(3)12-14/h6-7,11,14,18H,4-5,8-10,12H2,1-3H3,(H,19,21)
• InChIKey: SGOLANZERMENGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.426173
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7450846
• LogD (pH = 7.4): 0.6144447
• Log P: 2.6157372
• 摩尔折射率: 90.1382 cm^3
• 极化性: 33.439373 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 3.05
• LOG S: -3.92
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5