2-(4-methylphenoxy)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide

• ChemBase编号: 513471
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(CC(CCNC(=O)COc2ccc(cc2)C)CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C17H26N2O2/c1-14-5-7-16(8-6-14)21-13-17(20)18-10-9-15-4-3-11-19(2)12-15/h5-8,15H,3-4,9-13H2,1-2H3,(H,18,20)
• InChIKey: VENGWQKHURHZLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.504998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2028936
• LogD (pH = 7.4): 0.15442389
• Log P: 2.1556883
• 摩尔折射率: 85.236 cm^3
• 极化性: 33.191235 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.71
• LOG S: -3.63
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6