2-(4-methoxyphenyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]acetamide

• ChemBase编号: 680311
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C(=O)(N(CC1N(C)CCCC1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC(=O)N(CC1CCCCN1C)C
• InChI: InChI=1S/C17H26N2O2/c1-18-11-5-4-6-15(18)13-19(2)17(20)12-14-7-9-16(21-3)10-8-14/h7-10,15H,4-6,11-13H2,1-3H3
• InChIKey: OYWRYTUXTQFIPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]acetamide
• 别名: 2-(4-methoxyphenyl)-N-methyl-N-[(1-methyl-2-piperidinyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9490388
• LogD (pH = 7.4): 0.7765177
• Log P: 2.02251
• 摩尔折射率: 85.2757 cm^3
• 极化性: 33.266335 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.62
• LOG S: -1.42
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4